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

• ChemBase编号: 667990
• 分子式: C19H24N4O5
• 平均质量: 388.41766
• 单一同位素质量: 388.17466989
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(c([nH]1)C)C(=O)O)C)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1[nH]c(c(c1C)C(=O)O)C)C(=O)O)C
• InChI: InChI=1S/C19H24N4O5/c1-9(2)7-23-13-5-6-22(8-12(13)16(21-23)19(27)28)17(24)15-10(3)14(18(25)26)11(4)20-15/h9,20H,5-8H2,1-4H3,(H,25,26)(H,27,28)
• InChIKey: ZQAZYCMZRRAFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-carboxy-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• IUPAC传统名: 5-[3-carboxy-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylic acid
• 别名: 5-[(4-carboxy-3,5-dimethyl-1H-pyrrol-2-yl)carbonyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.841692
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -2.8492358
• LogD (pH = 7.4): -5.0970516
• Log P: 1.8129468
• 摩尔折射率: 114.4551 cm^3
• 极化性: 37.695835 Å^3
• 极化表面积: 128.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.19
• LOG S: -3.5
• 极化表面积: 128.52 Å^2
• 可自由旋转的化学键: 5