5-benzyl-N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 785829
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(nn2c(c1)CN(Cc1ccccc1)CCC2)C(=O)NC[C@@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@@H]1CNC(=O)c1nn2c(c1)CN(CCC2)Cc1ccccc1
• InChI: InChI=1S/C22H30N4O2/c27-21-10-5-4-9-18(21)14-23-22(28)20-13-19-16-25(11-6-12-26(19)24-20)15-17-7-2-1-3-8-17/h1-3,7-8,13,18,21,27H,4-6,9-12,14-16H2,(H,23,28)/t18-,21-/m1/s1
• InChIKey: AQHRNNJTJBMTOF-WIYYLYMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-benzyl-N-{[(1R,2R)-2-hydroxycyclohexyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-benzyl-N-{[(1R*,2R*)-2-hydroxycyclohexyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.002971
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4697171
• LogD (pH = 7.4): 1.9178294
• Log P: 2.1046999
• Molar Refractivity: 121.8094 cm^3
• Polarizability: 42.27385 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.59
• LOG S: -4.2
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5