5-[4-(4-methoxyphenyl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 723950
• 分子式: C18H21N3O4
• 平均质量: 343.37704
• 单一同位素质量: 343.15320617
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCCC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C18H21N3O4/c1-25-13-7-5-12(6-8-13)3-2-4-17(22)21-10-15-14(19-11-20-15)9-16(21)18(23)24/h5-8,11,16H,2-4,9-10H2,1H3,(H,19,20)(H,23,24)
• InChIKey: YGBGXRYLAJSXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(4-methoxyphenyl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[4-(4-methoxyphenyl)butanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[4-(4-methoxyphenyl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5657287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.27354813
• LogD (pH = 7.4): -1.4986961
• Log P: -0.19505818
• 摩尔折射率: 90.819 cm^3
• 极化性: 35.01651 Å^3
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.75
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 6