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

• ChemBase编号: 341233
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: n12nc(cc1CNCCC2)CNC(=O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)c1ccccc1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C22H24N4O/c27-22(24-15-19-14-20-16-23-12-7-13-26(20)25-19)21(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,14,21,23H,7,12-13,15-16H2,(H,24,27)
• InChIKey: IXGIWFRJHDNLIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC传统名: 2,2-diphenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• 别名: 2,2-diphenyl-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: 13.883959
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58046085
• LogD (pH = 7.4): 1.0480334
• Log P: 2.3051076
• 摩尔折射率: 117.7697 cm^3
• 极化性: 41.142303 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: 1.41
• LOG S: -3.03
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5