3-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 782960
• 分子式: C18H15F3N2O
• 平均质量: 332.3197096
• 单一同位素质量: 332.11364777
• SMILES: c1(c2c(cc(c(c2)F)F)F)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(F)c(cc1F)F)c1ccccc1
• InChI: InChI=1S/C18H15F3N2O/c19-14-10-16(21)15(20)9-13(14)18-17(12-5-2-1-3-6-12)22-11-23(18)7-4-8-24/h1-3,5-6,9-11,24H,4,7-8H2
• InChIKey: XXGIJOBDVYJUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[4-phenyl-5-(2,4,5-trifluorophenyl)imidazol-1-yl]propan-1-ol
• 别名: 3-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3421812
• LogD (pH = 7.4): 3.474666
• Log P: 3.4767175
• 摩尔折射率: 85.4943 cm^3
• 极化性: 34.05997 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.55
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5