1-(cyclopropylmethyl)-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: 721915
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(=O)[nH]c(cc1C)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CN(CC2)C(=O)c1c(C)cc([nH]c1=O)C)CC1CC1
• InChI: InChI=1S/C19H22N4O4/c1-10-7-11(2)20-17(24)15(10)18(25)22-6-5-14-13(9-22)16(19(26)27)21-23(14)8-12-3-4-12/h7,12H,3-6,8-9H2,1-2H3,(H,20,24)(H,26,27)
• InChIKey: ZVQDRRVEOUUVNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-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: 1-(cyclopropylmethyl)-5-(4,6-dimethyl-2-oxo-1H-pyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-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: 3.1322365
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9437685
• LogD (pH = 7.4): -3.0593245
• Log P: 0.39748034
• 摩尔折射率: 111.476 cm^3
• 极化性: 36.845905 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: -0.07
• LOG S: -3.15
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4