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

• ChemBase编号: 843682
• 分子式: C19H17FN4O3
• 平均质量: 368.3616832
• 单一同位素质量: 368.12846864
• SMILES: c12c(nn(c1CCN(C(=O)c1c3c(nc(c1)C)cc(cc3)F)C2)C)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCc2c(C1)c(nn2C)C(=O)O)C
• InChI: InChI=1S/C19H17FN4O3/c1-10-7-13(12-4-3-11(20)8-15(12)21-10)18(25)24-6-5-16-14(9-24)17(19(26)27)22-23(16)2/h3-4,7-8H,5-6,9H2,1-2H3,(H,26,27)
• InChIKey: WHMRSUYXUDOSHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3404229
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7098013
• LogD (pH = 7.4): -1.8263714
• Log P: 1.1345383
• 摩尔折射率: 107.3567 cm^3
• 极化性: 36.54597 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2