4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-5-(2,4,5-trifluorophenyl)-1H-imidazole

• ChemBase编号: 460423
• 分子式: C20H18F3N3
• 平均质量: 357.3722296
• 单一同位素质量: 357.14528225
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(cc(c(c1)F)F)F
• Canonical SMILES: Fc1cc(F)c(cc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1)F
• InChI: InChI=1S/C20H18F3N3/c21-16-10-18(23)17(22)9-15(16)20-19(13-5-2-1-3-6-13)25-12-26(20)11-14-7-4-8-24-14/h1-3,5-6,9-10,12,14,24H,4,7-8,11H2/t14-/m1/s1
• InChIKey: JPTNZRAHLUIAGJ-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-5-(2,4,5-trifluorophenyl)-1H-imidazole
• IUPAC传统名: 4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-5-(2,4,5-trifluorophenyl)imidazole
• 别名: 4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-5-(2,4,5-trifluorophenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8838484
• LogD (pH = 7.4): 1.1178114
• Log P: 4.208021
• 摩尔折射率: 94.2722 cm^3
• 极化性: 37.908005 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.26
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4