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

• ChemBase编号: 527347
• 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)c1ccncc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccncc1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O/c26-20(16-7-9-21-10-8-16)22-14-17-13-19-15-24(11-4-12-25(19)23-17)18-5-2-1-3-6-18/h7-10,13,18H,1-6,11-12,14-15H2,(H,22,26)
• InChIKey: YOEWJLGZOSVGPQ-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-4-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)pyridine-4-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 13.969671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9771126
• LogD (pH = 7.4): 0.7991642
• Log P: 1.612798
• 摩尔折射率: 113.2008 cm^3
• 极化性: 38.904568 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: 1.66
• LOG S: -3.19
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4