5-(2,3,6-trifluorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 422784
• 分子式: C15H12F3N3O3
• 平均质量: 339.2692896
• 单一同位素质量: 339.08307592
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1F)F)F)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C15H12F3N3O3/c16-9-2-3-10(17)13(18)12(9)14(22)20-4-1-5-21-8(7-20)6-11(19-21)15(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
• InChIKey: PUFVQFZDWOTBTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3,6-trifluorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-(2,3,6-trifluorobenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-(2,3,6-trifluorobenzoyl)-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: 3.1651704
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6070971
• LogD (pH = 7.4): -1.747947
• Log P: 1.7035464
• 摩尔折射率: 88.7531 cm^3
• 极化性: 27.981009 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -3.14
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 2