1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide

• ChemBase编号: 367364
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: C1(C(C1)(C)C)(C(=O)NCc1c(n2c(ncc2)C)cccc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1(CC1(C)C)C(=O)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C23H24FN3O/c1-16-25-12-13-27(16)20-7-5-4-6-17(20)14-26-21(28)23(15-22(23,2)3)18-8-10-19(24)11-9-18/h4-13H,14-15H2,1-3H3,(H,26,28)
• InChIKey: STWMVTLBWSPSOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-2,2-dimethyl-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}cyclopropane-1-carboxamide
• 别名: 1-(4-fluorophenyl)-2,2-dimethyl-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]cyclopropanecarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.8698757
• Log P: 4.003473
• 摩尔折射率: 117.5996 cm^3
• 极化性: 41.78594 Å^3
• 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: 14.845056
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0518615

Provided by Chembridge

• Log P: 3.84
• LOG S: -5.23
• 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