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

• ChemBase编号: 377414
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1nc2c(cc1)cccc2)C)C(=O)O
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C18H16N4O3/c1-21-15-8-9-22(10-12(15)16(20-21)18(24)25)17(23)14-7-6-11-4-2-3-5-13(11)19-14/h2-7H,8-10H2,1H3,(H,24,25)
• InChIKey: GATMNUOHAUIODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1335762
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59918004
• LogD (pH = 7.4): -1.7149558
• Log P: 1.7416978
• 摩尔折射率: 102.1768 cm^3
• 极化性: 35.082966 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: 0.03
• LOG S: -2.99
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2