4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-2H-1,2,3-triazole

• ChemBase编号: 561659
• 分子式: C16H14F2N6O
• 平均质量: 344.3187664
• 单一同位素质量: 344.11971554
• SMILES: c1(nc2c([nH]1)CCN(C(=O)c1n[nH]nc1C)C2)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CCN(C2)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C16H14F2N6O/c1-8-14(22-23-21-8)16(25)24-5-4-12-13(7-24)20-15(19-12)10-3-2-9(17)6-11(10)18/h2-3,6H,4-5,7H2,1H3,(H,19,20)(H,21,22,23)
• InChIKey: JEBDHJHASFKZCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-2H-1,2,3-triazole
• IUPAC传统名: 4-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-5-methyl-2H-1,2,3-triazole
• 别名: 2-(2,4-difluorophenyl)-5-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.328761
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.92737913
• LogD (pH = 7.4): 1.0390977
• Log P: 1.0457798
• 摩尔折射率: 97.6424 cm^3
• 极化性: 31.80149 Å^3
• 极化表面积: 90.56 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: -0.18
• LOG S: -2.87
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2