N-cyclopropyl-2-[2-(2,6-difluoro-3-methylphenyl)-1H-imidazol-1-yl]acetamide

• ChemBase编号: 507431
• 分子式: C15H15F2N3O
• 平均质量: 291.2959064
• 单一同位素质量: 291.11831856
• SMILES: c1(c2c(c(ccc2F)C)F)n(CC(=O)NC2CC2)ccn1
• Canonical SMILES: O=C(Cn1ccnc1c1c(F)ccc(c1F)C)NC1CC1
• InChI: InChI=1S/C15H15F2N3O/c1-9-2-5-11(16)13(14(9)17)15-18-6-7-20(15)8-12(21)19-10-3-4-10/h2,5-7,10H,3-4,8H2,1H3,(H,19,21)
• InChIKey: HHGJMWARHARFAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[2-(2,6-difluoro-3-methylphenyl)-1H-imidazol-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[2-(2,6-difluoro-3-methylphenyl)imidazol-1-yl]acetamide
• 别名: N-cyclopropyl-2-[2-(2,6-difluoro-3-methylphenyl)-1H-imidazol-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 13.914087
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.069123
• LogD (pH = 7.4): 2.2591128
• Log P: 2.2623286
• 摩尔折射率: 84.4998 cm^3
• 极化性: 28.25248 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 0.5
• LOG S: -1.75
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4