N-phenyl-5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 702841
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nn2c(c1)CN(C(=O)c1[nH]ccc1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc[nH]1)Nc1ccccc1
• InChI: InChI=1S/C19H19N5O2/c25-18(21-14-6-2-1-3-7-14)17-12-15-13-23(10-5-11-24(15)22-17)19(26)16-8-4-9-20-16/h1-4,6-9,12,20H,5,10-11,13H2,(H,21,25)
• InChIKey: GWRFYAVUMMBLSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-(1H-pyrrole-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-phenyl-5-(1H-pyrrole-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-phenyl-5-(1H-pyrrol-2-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.526156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7096272
• LogD (pH = 7.4): 1.7096246
• Log P: 1.7096277
• 摩尔折射率: 111.0175 cm^3
• 极化性: 36.54402 Å^3
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.77
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 3