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2,4-dimethyl-N-[2-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
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ChemBase ID:
370920
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Molecular Formular:
C28H37N5O
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Molecular Mass:
459.62628
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Monoisotopic Mass:
459.29981083
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)c1c(cc(cc1)C)C)CCN(CC2)Cc1ccc(CC(C)C)cc1
Canonical SMILES:
CC(Cc1ccc(cc1)CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1C)C)C
InChI:
InChI=1S/C28H37N5O/c1-20(2)17-23-6-8-24(9-7-23)19-32-14-12-27-31-30-26(33(27)16-15-32)11-13-29-28(34)25-10-5-21(3)18-22(25)4/h5-10,18,20H,11-17,19H2,1-4H3,(H,29,34)
InChIKey:
KNVULNDFZNTNBW-UHFFFAOYSA-N
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Cite this record
CBID:370920 http://www.chembase.cn/molecule-370920.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2,4-dimethyl-N-[2-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
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IUPAC Traditional name
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2,4-dimethyl-N-[2-(7-{[4-(2-methylpropyl)phenyl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]benzamide
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Synonyms
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N-{2-[7-(4-isobutylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}-2,4-dimethylbenzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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15.561927
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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2.2199106
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LogD (pH = 7.4)
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3.990146
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Log P
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4.7479134
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Molar Refractivity
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140.8267 cm3
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Polarizability
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52.636093 Å3
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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3.64
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LOG S
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-6.83
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent