1-methyl-5-[3-(2,2,2-trifluoroethoxy)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 691635
• 分子式: C17H16F3N3O4
• 平均质量: 383.3218496
• 单一同位素质量: 383.10929067
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc(OCC(F)(F)F)ccc1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)c1cccc(c1)OCC(F)(F)F
• InChI: InChI=1S/C17H16F3N3O4/c1-22-13-5-6-23(8-12(13)14(21-22)16(25)26)15(24)10-3-2-4-11(7-10)27-9-17(18,19)20/h2-4,7H,5-6,8-9H2,1H3,(H,25,26)
• InChIKey: KQHAURMEHNZZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-(2,2,2-trifluoroethoxy)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[3-(2,2,2-trifluoroethoxy)benzoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[3-(2,2,2-trifluoroethoxy)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132631
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34526366
• LogD (pH = 7.4): -1.461037
• Log P: 1.9956177
• 摩尔折射率: 100.5408 cm^3
• 极化性: 32.367405 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.28
• LOG S: -3.09
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 4