3-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 521784
• 分子式: C19H19FN2O
• 平均质量: 310.3653632
• 单一同位素质量: 310.14814146
• SMILES: n1c(c(n(c1)CCCO)c1cc(cc(c1)C)F)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1cc(C)cc(c1)F)c1ccccc1
• InChI: InChI=1S/C19H19FN2O/c1-14-10-16(12-17(20)11-14)19-18(15-6-3-2-4-7-15)21-13-22(19)8-5-9-23/h2-4,6-7,10-13,23H,5,8-9H2,1H3
• InChIKey: FZDYSLSBXSXNMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-fluoro-5-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(3-fluoro-5-methylphenyl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(3-fluoro-5-methylphenyl)-4-phenyl-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): 3.4753108
• LogD (pH = 7.4): 3.700679
• Log P: 3.704735
• 摩尔折射率: 90.1027 cm^3
• 极化性: 36.556362 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 3.71
• LOG S: -4.63
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5