4-phenyl-5-propyl-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-imidazole

• ChemBase编号: 591077
• 分子式: C24H27N3O
• 平均质量: 373.49068
• 单一同位素质量: 373.2154125
• SMILES: n1c(c(n(c1)Cc1ccc(C(=O)N2CCCC2)cc1)CCC)c1ccccc1
• Canonical SMILES: CCCc1n(cnc1c1ccccc1)Cc1ccc(cc1)C(=O)N1CCCC1
• InChI: InChI=1S/C24H27N3O/c1-2-8-22-23(20-9-4-3-5-10-20)25-18-27(22)17-19-11-13-21(14-12-19)24(28)26-15-6-7-16-26/h3-5,9-14,18H,2,6-8,15-17H2,1H3
• InChIKey: LIXBEEFRXWWSFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-propyl-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-1H-imidazole
• IUPAC传统名: 4-phenyl-5-propyl-1-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}imidazole
• 别名: 4-phenyl-5-propyl-1-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1032877
• LogD (pH = 7.4): 4.683973
• Log P: 4.706443
• 摩尔折射率: 113.9738 cm^3
• 极化性: 44.41196 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 3.98
• LOG S: -5.32
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6