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

• ChemBase编号: 458045
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: c12c(nn(c1CCN(C(=O)c1c(=O)[nH]cc(c1)Cl)C2)CC1CC1)C(=O)O
• Canonical SMILES: Clc1c[nH]c(=O)c(c1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C17H17ClN4O4/c18-10-5-11(15(23)19-6-10)16(24)21-4-3-13-12(8-21)14(17(25)26)20-22(13)7-9-1-2-9/h5-6,9H,1-4,7-8H2,(H,19,23)(H,25,26)
• InChIKey: CCORUEUNVKOOHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1322124
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8806752
• LogD (pH = 7.4): -3.0016258
• Log P: 0.46064278
• 摩尔折射率: 106.0911 cm^3
• 极化性: 35.09833 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.07
• LOG S: -2.34
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4