5-(1H-imidazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 753089
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c12c(nn(c1CCN(C(=O)c1[nH]cnc1)C2)Cc1ccc(cc1)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)c1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-28-13-4-2-12(3-5-13)9-24-16-6-7-23(18(25)15-8-20-11-21-15)10-14(16)17(22-24)19(26)27/h2-5,8,11H,6-7,9-10H2,1H3,(H,20,21)(H,26,27)
• InChIKey: REUXBNHKPOSKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazole-5-carbonyl)-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(3H-imidazole-4-carbonyl)-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-(1H-imidazol-5-ylcarbonyl)-1-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1285844
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.654261
• LogD (pH = 7.4): -2.262759
• Log P: -0.22456011
• 摩尔折射率: 112.5356 cm^3
• 极化性: 37.47701 Å^3
• 极化表面积: 113.34 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: 2
• Log P: -0.16
• LOG S: -3.15
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 5