N-cyclohexyl-2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide

• ChemBase编号: 524938
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(nc2c([nH]1)CCN(C2)CC(=O)NC1CCCCC1)c1c(cc(cc1)F)F
• Canonical SMILES: O=C(NC1CCCCC1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H24F2N4O/c21-13-6-7-15(16(22)10-13)20-24-17-8-9-26(11-18(17)25-20)12-19(27)23-14-4-2-1-3-5-14/h6-7,10,14H,1-5,8-9,11-12H2,(H,23,27)(H,24,25)
• InChIKey: KDLQLQWIYZNNNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-[2-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• IUPAC传统名: N-cyclohexyl-2-[2-(2,4-difluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]acetamide
• 别名: N-cyclohexyl-2-[2-(2,4-difluorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.793623
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.088642
• LogD (pH = 7.4): 2.6000316
• Log P: 2.612994
• 摩尔折射率: 109.6829 cm^3
• 极化性: 38.20841 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.67
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4