N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 782344
• 分子式: C13H13F2N3O
• 平均质量: 265.2586264
• 单一同位素质量: 265.10266849
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CCNC(=O)c2[nH]cnc2C)cc(c1)F
• InChI: InChI=1S/C13H13F2N3O/c1-8-12(18-7-17-8)13(19)16-3-2-9-4-10(14)6-11(15)5-9/h4-7H,2-3H2,1H3,(H,16,19)(H,17,18)
• InChIKey: LSGGXBZAYYEVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-[2-(3,5-difluorophenyl)ethyl]-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[2-(3,5-difluorophenyl)ethyl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.965195
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.1429331
• LogD (pH = 7.4): 1.2768158
• Log P: 1.2790016
• 摩尔折射率: 67.2573 cm^3
• 极化性: 24.47444 Å^3
• 极化表面积: 57.78 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: 2
• 质子供体: 2
• Log P: 2.04
• LOG S: -2.88
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 4