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

• ChemBase编号: 508136
• 分子式: C15H16N4O3
• 平均质量: 300.31254
• 单一同位素质量: 300.12224039
• SMILES: c12c(nn(c1CCN(C(=O)c1c(nccc1)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1cccnc1C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C15H16N4O3/c1-9-10(4-3-6-16-9)14(20)19-7-5-12-11(8-19)13(15(21)22)17-18(12)2/h3-4,6H,5,7-8H2,1-2H3,(H,21,22)
• InChIKey: FNDXBKINLXNQEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: -0.96
• LOG S: -1.88
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 91.0621 cm^3
• 极化性: 29.404469 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
• Acid pKa: 3.1162887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.094986
• LogD (pH = 7.4): -3.3102539
• Log P: -1.245233