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

• ChemBase编号: 630825
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c12n(nc(c1)CNC(=O)c1c(nccc1)OC)CCCN(C2)C1CCCCC1
• Canonical SMILES: COc1ncccc1C(=O)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O2/c1-28-21-19(9-5-10-22-21)20(27)23-14-16-13-18-15-25(11-6-12-26(18)24-16)17-7-3-2-4-8-17/h5,9-10,13,17H,2-4,6-8,11-12,14-15H2,1H3,(H,23,27)
• InChIKey: RFHWEJZMSBPCMI-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-methoxypyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methoxypyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxynicotinamide

理论计算性质

JChem

• Acid pKa: 12.914316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5373109
• LogD (pH = 7.4): 1.2359878
• Log P: 2.0495844
• 摩尔折射率: 119.9775 cm^3
• 极化性: 41.436325 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.18
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5