5-(2,3-difluoro-6-methoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 430903
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: c1(c2c(c(ccc2OC)F)F)c(ncn1CCC1N(CCC1)C)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1c1n(CCC2CCCN2C)cnc1c1ccccc1)F)F
• InChI: InChI=1S/C23H25F2N3O/c1-27-13-6-9-17(27)12-14-28-15-26-22(16-7-4-3-5-8-16)23(28)20-19(29-2)11-10-18(24)21(20)25/h3-5,7-8,10-11,15,17H,6,9,12-14H2,1-2H3
• InChIKey: HOEOGEKOAZIBPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluoro-6-methoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,3-difluoro-6-methoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenylimidazole
• 别名: 5-(2,3-difluoro-6-methoxyphenyl)-1-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8350446
• LogD (pH = 7.4): 1.7506832
• Log P: 4.3506556
• 摩尔折射率: 110.6791 cm^3
• 极化性: 44.470093 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.18
• LOG S: -4.66
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6