5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 544294
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2cc(OCC(=C)C)ccc2)C(Cc2c(C1)[nH]cn2)C(=O)O
• Canonical SMILES: CC(=C)COc1cccc(c1)C(=O)N1Cc2[nH]cnc2CC1C(=O)O
• InChI: InChI=1S/C18H19N3O4/c1-11(2)9-25-13-5-3-4-12(6-13)17(22)21-8-15-14(19-10-20-15)7-16(21)18(23)24/h3-6,10,16H,1,7-9H2,2H3,(H,19,20)(H,23,24)
• InChIKey: HWMAKPLEUVEIRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-{3-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.202356
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.019187326
• LogD (pH = 7.4): -1.0966017
• Log P: 0.074833475
• 摩尔折射率: 90.8443 cm^3
• 极化性: 34.559235 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.07
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5