2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide

• ChemBase编号: 425506
• 分子式: C15H16ClF2N3O
• 平均质量: 327.7568464
• 单一同位素质量: 327.09499627
• SMILES: c1(n(C(C(=O)NC)CCC)ccn1)c1c(c(c(cc1)F)Cl)F
• Canonical SMILES: CCCC(n1ccnc1c1ccc(c(c1F)Cl)F)C(=O)NC
• InChI: InChI=1S/C15H16ClF2N3O/c1-3-4-11(15(22)19-2)21-8-7-20-14(21)9-5-6-10(17)12(16)13(9)18/h5-8,11H,3-4H2,1-2H3,(H,19,22)
• InChIKey: ISRDGUGYSFZRLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide
• IUPAC传统名: 2-[2-(3-chloro-2,4-difluorophenyl)imidazol-1-yl]-N-methylpentanamide
• 别名: 2-[2-(3-chloro-2,4-difluorophenyl)-1H-imidazol-1-yl]-N-methylpentanamide

理论计算性质

JChem

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.400504
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0847106
• LogD (pH = 7.4): 3.4160724
• Log P: 3.4232428
• 摩尔折射率: 90.6711 cm^3
• 极化性: 31.013783 Å^3

Provided by Chembridge

• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.91