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

• ChemBase编号: 362982
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n12nc(cc1CNCCC2)CNC(=O)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H24N4O/c27-22(24-15-20-14-21-16-23-11-4-12-26(21)25-20)13-17-7-9-19(10-8-17)18-5-2-1-3-6-18/h1-3,5-10,14,23H,4,11-13,15-16H2,(H,24,27)
• InChIKey: XYWJMRAJEZTTHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2-(4-phenylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2-biphenyl-4-yl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.310841
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6100261
• LogD (pH = 7.4): 1.0184679
• Log P: 2.2755427
• 摩尔折射率: 118.2364 cm^3
• 极化性: 42.527443 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: 1.6
• LOG S: -3.19
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5