5-[3-(3,4-difluorophenyl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 784683
• 分子式: C16H15F2N3O3
• 平均质量: 335.3054064
• 单一同位素质量: 335.1081478
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCc1cc(c(cc1)F)F
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)CCc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H15F2N3O3/c17-10-3-1-9(5-11(10)18)2-4-15(22)21-7-13-12(19-8-20-13)6-14(21)16(23)24/h1,3,5,8,14H,2,4,6-7H2,(H,19,20)(H,23,24)
• InChIKey: DKKFUBHIZDUBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(3,4-difluorophenyl)propanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(3,4-difluorophenyl)propanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(3,4-difluorophenyl)propanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3562088
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28660822
• LogD (pH = 7.4): -1.5096153
• Log P: -0.2101179
• 摩尔折射率: 80.1876 cm^3
• 极化性: 30.161488 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.44
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 4