5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 565231
• 分子式: C16H15F3N4O3
• 平均质量: 368.3105096
• 单一同位素质量: 368.10962502
• SMILES: c1(nn2c(c1)CN(C(=O)Nc1c(C(F)(F)F)cccc1)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4O3/c17-16(18,19)11-4-1-2-5-12(11)20-15(26)22-6-3-7-23-10(9-22)8-13(21-23)14(24)25/h1-2,4-5,8H,3,6-7,9H2,(H,20,26)(H,24,25)
• InChIKey: QHXXUAPDGZFZCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-{[2-(trifluoromethyl)phenyl]carbamoyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-({[2-(trifluoromethyl)phenyl]amino}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1038327
• LogD (pH = 7.4): -1.244688
• Log P: 2.2068136
• 摩尔折射率: 98.5389 cm^3
• 极化性: 31.218582 Å^3
• 极化表面积: 87.46 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: 4
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.92
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 2