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2-methyl-N-(1-{7-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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ChemBase ID:
510199
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Molecular Formular:
C20H29N5O
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Molecular Mass:
355.47716
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Monoisotopic Mass:
355.23721057
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SMILES and InChIs
SMILES:
c1(n2c(nn1)CCN(Cc1c(C)cccc1)CC2)C(NC(=O)C(C)C)C
Canonical SMILES:
O=C(C(C)C)NC(c1nnc2n1CCN(CC2)Cc1ccccc1C)C
InChI:
InChI=1S/C20H29N5O/c1-14(2)20(26)21-16(4)19-23-22-18-9-10-24(11-12-25(18)19)13-17-8-6-5-7-15(17)3/h5-8,14,16H,9-13H2,1-4H3,(H,21,26)
InChIKey:
JVIVJVDZBOODNL-UHFFFAOYSA-N
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Cite this record
CBID:510199 http://www.chembase.cn/molecule-510199.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-(1-{7-[(2-methylphenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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IUPAC Traditional name
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2-methyl-N-(1-{7-[(2-methylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)propanamide
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Synonyms
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2-methyl-N-{1-[7-(2-methylbenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl}propanamide
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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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13.043551
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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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-0.22894678
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LogD (pH = 7.4)
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1.5383343
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Log P
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2.2660136
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Molar Refractivity
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105.3191 cm3
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Polarizability
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39.72053 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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5
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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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1.0
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LOG S
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-3.36
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Polar Surface Area
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63.05 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent