5-{3-carboxy-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2,4-dimethyl-1H-pyrrole-3-carboxylic acid

• ChemBase编号: 544650
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c(c([nH]1)C)C(=O)O)C)C2)C)C(=O)O
• Canonical SMILES: O=C(c1[nH]c(c(c1C)C(=O)O)C)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C16H18N4O5/c1-7-11(15(22)23)8(2)17-12(7)14(21)20-5-4-10-9(6-20)13(16(24)25)18-19(10)3/h17H,4-6H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: IWJDPNOXNGITMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-carboxy-1-methyl-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-methyl-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-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8419194
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.093174
• LogD (pH = 7.4): -6.3412943
• Log P: 0.5686437
• 摩尔折射率: 100.7109 cm^3
• 极化性: 32.230404 Å^3
• 极化表面积: 128.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.22
• LOG S: -1.99
• 极化表面积: 128.52 Å^2
• 可自由旋转的化学键: 3