N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxypyridine-3-carboxamide

• ChemBase编号: 342710
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)O)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cccnc1O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H27N5O2/c26-19-18(8-4-9-21-19)20(27)22-13-15-12-17-14-24(10-5-11-25(17)23-15)16-6-2-1-3-7-16/h4,8-9,12,16H,1-3,5-7,10-11,13-14H2,(H,21,26)(H,22,27)
• InChIKey: XHZZALHHKQSGIF-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)-2-hydroxypyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-hydroxypyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-hydroxynicotinamide

理论计算性质

JChem

• Acid pKa: 10.03621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.032740943
• LogD (pH = 7.4): 1.7395833
• Log P: 2.4596627
• 摩尔折射率: 115.4952 cm^3
• 极化性: 39.526836 Å^3
• 极化表面积: 83.28 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: 5
• 质子供体: 2
• Log P: 1.77
• LOG S: -3.4
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 4