2-[(4-methylphenyl)methyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide

• ChemBase编号: 389462
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n12nc(cc1CNCCC2)CNC(=O)c1c(Cc2ccc(cc2)C)cccc1
• Canonical SMILES: Cc1ccc(cc1)Cc1ccccc1C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C23H26N4O/c1-17-7-9-18(10-8-17)13-19-5-2-3-6-22(19)23(28)25-15-20-14-21-16-24-11-4-12-27(21)26-20/h2-3,5-10,14,24H,4,11-13,15-16H2,1H3,(H,25,28)
• InChIKey: VJBAGMXHMJXPHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methylphenyl)methyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• IUPAC传统名: 2-[(4-methylphenyl)methyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}benzamide
• 别名: 2-(4-methylbenzyl)-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.946811
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.3678063
• LogD (pH = 7.4): 1.9963058
• Log P: 3.2533674
• 摩尔折射率: 123.8272 cm^3
• 极化性: 42.611866 Å^3
• 极化表面积: 58.95 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: 3
• 质子供体: 2
• Log P: 2.88
• LOG S: -4.39
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5