5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 699175
• 分子式: C17H17F3N4O4
• 平均质量: 398.3364896
• 单一同位素质量: 398.1201897
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)OC)C2)CCC(F)(F)F)C(=O)O
• Canonical SMILES: COc1ncccc1C(=O)N1CCc2c(C1)c(nn2CCC(F)(F)F)C(=O)O
• InChI: InChI=1S/C17H17F3N4O4/c1-28-14-10(3-2-6-21-14)15(25)23-7-4-12-11(9-23)13(16(26)27)22-24(12)8-5-17(18,19)20/h2-3,6H,4-5,7-9H2,1H3,(H,26,27)
• InChIKey: PGENQPANEJNSQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(2-methoxypyridine-3-carbonyl)-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(2-methoxypyridin-3-yl)carbonyl]-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1472318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.184731
• LogD (pH = 7.4): -2.3479662
• Log P: 0.96316594
• 摩尔折射率: 103.1492 cm^3
• 极化性: 33.3769 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.72
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 5