N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide

• ChemBase编号: 665913
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: c1(n(C(C(=O)NC)CCC)ccn1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCC(n1ccnc1c1ccccc1C(F)(F)F)C(=O)NC
• InChI: InChI=1S/C16H18F3N3O/c1-3-6-13(15(23)20-2)22-10-9-21-14(22)11-7-4-5-8-12(11)16(17,18)19/h4-5,7-10,13H,3,6H2,1-2H3,(H,20,23)
• InChIKey: VDHOONXNWDHCOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide
• IUPAC传统名: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]imidazol-1-yl}pentanamide
• 别名: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide

理论计算性质

JChem

• Acid pKa: 13.963025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9680307
• LogD (pH = 7.4): 3.4002054
• Log P: 3.4116426
• 摩尔折射率: 91.4072 cm^3
• 极化性: 30.697159 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.92
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6