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

• ChemBase编号: 657569
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N2C(Cc3c(C2)nc[nH]3)C(=O)O)cn(c2c1cccc2)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H16N4O3/c1-20-7-11(10-4-2-3-5-14(10)20)16(22)21-8-13-12(18-9-19-13)6-15(21)17(23)24/h2-5,7,9,15H,6,8H2,1H3,(H,18,19)(H,23,24)
• InChIKey: WNSJAKGHNUNVSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-methyl-1H-indole-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(1-methylindole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(1-methyl-1H-indol-3-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6764283
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65424955
• LogD (pH = 7.4): -1.8810437
• Log P: -0.57445127
• 摩尔折射率: 87.0856 cm^3
• 极化性: 33.695217 Å^3
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.64
• 极化表面积: 91.22 Å^2
• 可自由旋转的化学键: 2