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

• ChemBase编号: 358563
• 分子式: C21H29N5O
• 平均质量: 367.48786
• 单一同位素质量: 367.23721057
• SMILES: c12n(nc(c1)CNC(=O)c1nc(ccc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-7-5-10-20(23-16)21(27)22-14-17-13-19-15-25(11-6-12-26(19)24-17)18-8-3-2-4-9-18/h5,7,10,13,18H,2-4,6,8-9,11-12,14-15H2,1H3,(H,22,27)
• InChIKey: LQJQVERZQMLYIX-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)-6-methylpyridine-2-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-6-methylpyridine-2-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methylpyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.482953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4569068
• LogD (pH = 7.4): 1.3164227
• Log P: 2.1300185
• 摩尔折射率: 117.4203 cm^3
• 极化性: 40.67493 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: 2.3
• LOG S: -3.84
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4