5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 446674
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: N1(C(=O)c2n(c3c(c2)cc(cc3)OC)C)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H18N4O4/c1-21-14-4-3-11(26-2)5-10(14)6-15(21)17(23)22-8-13-12(19-9-20-13)7-16(22)18(24)25/h3-6,9,16H,7-8H2,1-2H3,(H,19,20)(H,24,25)
• InChIKey: OPZSMEWBDFVSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(5-methoxy-1-methylindole-2-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(5-methoxy-1-methyl-1H-indol-2-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: 3.4208462
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9089932
• LogD (pH = 7.4): -2.132733
• Log P: -0.831913
• 摩尔折射率: 93.4263 cm^3
• 极化性: 36.22996 Å^3
• 极化表面积: 100.45 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: 5
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.47
• 极化表面积: 100.45 Å^2
• 可自由旋转的化学键: 3