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

• ChemBase编号: 473933
• 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)c1c(ccnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1cnccc1C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H29N5O/c1-16-8-9-22-14-20(16)21(27)23-13-17-12-19-15-25(10-5-11-26(19)24-17)18-6-3-2-4-7-18/h8-9,12,14,18H,2-7,10-11,13,15H2,1H3,(H,23,27)
• InChIKey: WEAXRTWQKFLQLP-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)-4-methylpyridine-3-carboxamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-methylpyridine-3-carboxamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-4-methylnicotinamide

理论计算性质

JChem

• Acid pKa: 13.968054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50806385
• LogD (pH = 7.4): 1.3119853
• Log P: 2.1262195
• 摩尔折射率: 118.242 cm^3
• 极化性: 40.668854 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: 2.52
• LOG S: -4.03
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4