N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide

• ChemBase编号: 702301
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1ncccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccccn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(19-9-4-5-10-21-19)22-14-16-13-18-15-24(11-6-12-25(18)23-16)17-7-2-1-3-8-17/h4-5,9-10,13,17H,1-3,6-8,11-12,14-15H2,(H,22,26)
• InChIKey: VFGBVABIHVWAEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.381083
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5881985
• LogD (pH = 7.4): 1.1850535
• Log P: 1.9986484
• 摩尔折射率: 112.8288 cm^3
• 极化性: 38.91016 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.35
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4