2-(1H-1,3-benzodiazol-2-yl)-N-(2-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 648962
• 分子式: C22H22N6O
• 平均质量: 386.44968
• 单一同位素质量: 386.18550935
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)Nc1c(C)cccc1)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2)Nc1ccccc1C
• InChI: InChI=1S/C22H22N6O/c1-15-7-2-3-8-17(15)25-22(29)27-11-6-12-28-16(14-27)13-20(26-28)21-23-18-9-4-5-10-19(18)24-21/h2-5,7-10,13H,6,11-12,14H2,1H3,(H,23,24)(H,25,29)
• InChIKey: LTAOZNIPQLYGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-2-yl)-N-(2-methylphenyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(1H-1,3-benzodiazol-2-yl)-N-(2-methylphenyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-(1H-benzimidazol-2-yl)-N-(2-methylphenyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.216091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.482313
• LogD (pH = 7.4): 3.4950776
• Log P: 3.495832
• 摩尔折射率: 134.3623 cm^3
• 极化性: 43.91376 Å^3
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.4
• LOG S: -4.07
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 2