3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-N-(2-ethylphenyl)propanamide

• ChemBase编号: 700078
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: n1c(c(n(c1)CCC(=O)Nc1c(CC)cccc1)C1CC1)c1ccccc1
• Canonical SMILES: CCc1ccccc1NC(=O)CCn1cnc(c1C1CC1)c1ccccc1
• InChI: InChI=1S/C23H25N3O/c1-2-17-8-6-7-11-20(17)25-21(27)14-15-26-16-24-22(23(26)19-12-13-19)18-9-4-3-5-10-18/h3-11,16,19H,2,12-15H2,1H3,(H,25,27)
• InChIKey: ZOTQWASOBDLSCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-N-(2-ethylphenyl)propanamide
• IUPAC传统名: 3-(5-cyclopropyl-4-phenylimidazol-1-yl)-N-(2-ethylphenyl)propanamide
• 别名: 3-(5-cyclopropyl-4-phenyl-1H-imidazol-1-yl)-N-(2-ethylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.214147
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2763715
• LogD (pH = 7.4): 4.8229175
• Log P: 4.8421464
• 摩尔折射率: 109.7203 cm^3
• 极化性: 42.784748 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.0
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 7