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

• ChemBase编号: 364707
• 分子式: C15H16N4O4
• 平均质量: 316.31194
• 单一同位素质量: 316.11715501
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1Cc2c(n[nH]c2CC1)C(=O)O
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2c(C1)c(n[nH]2)C(=O)O
• InChI: InChI=1S/C15H16N4O4/c1-7-5-8(2)16-13(20)11(7)14(21)19-4-3-10-9(6-19)12(15(22)23)18-17-10/h5H,3-4,6H2,1-2H3,(H,16,20)(H,17,18)(H,22,23)
• InChIKey: DWNUPMIVQRJOOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.136009
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.8447638
• LogD (pH = 7.4): -3.9630263
• Log P: -0.506773
• 摩尔折射率: 84.318 cm^3
• 极化性: 30.32497 Å^3
• 极化表面积: 115.39 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: 3
• Log P: -0.82
• LOG S: -2.12
• 极化表面积: 119.15 Å^2
• 可自由旋转的化学键: 2