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

• ChemBase编号: 562077
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2c(n(cc2)CC)cc1)C)C(=O)O
• Canonical SMILES: CCn1ccc2c1ccc(c2)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H20N4O3/c1-3-22-8-6-12-10-13(4-5-15(12)22)18(24)23-9-7-16-14(11-23)17(19(25)26)20-21(16)2/h4-6,8,10H,3,7,9,11H2,1-2H3,(H,25,26)
• InChIKey: SUJVDWPXILLZNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-indole-5-carbonyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(1-ethylindole-5-carbonyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(1-ethyl-1H-indol-5-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: 3.1326327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4634426
• LogD (pH = 7.4): -1.579216
• Log P: 1.8774388
• 摩尔折射率: 109.3593 cm^3
• 极化性: 37.263924 Å^3
• 极化表面积: 80.36 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: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.28
• 极化表面积: 80.36 Å^2
• 可自由旋转的化学键: 3