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2-methyl-N-{2-[7-(3-phenylpropyl)-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:
340690
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Molecular Formular:
C21H31N5O
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Molecular Mass:
369.50374
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Monoisotopic Mass:
369.25286064
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)C(C)C)CCN(CC2)CCCc1ccccc1
Canonical SMILES:
O=C(C(C)C)NCCc1nnc2n1CCN(CC2)CCCc1ccccc1
InChI:
InChI=1S/C21H31N5O/c1-17(2)21(27)22-12-10-19-23-24-20-11-14-25(15-16-26(19)20)13-6-9-18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3,(H,22,27)
InChIKey:
PHHSPOCMKIVRAO-UHFFFAOYSA-N
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Cite this record
CBID:340690 http://www.chembase.cn/molecule-340690.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-methyl-N-{2-[7-(3-phenylpropyl)-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-{2-[7-(3-phenylpropyl)-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-{2-[7-(3-phenylpropyl)-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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15.608323
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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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-0.7588019
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LogD (pH = 7.4)
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0.98398906
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Log P
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2.1540706
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Molar Refractivity
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109.8394 cm3
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Polarizability
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41.56725 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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0.5
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LOG S
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-4.04
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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