1-{2-[2-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]ethyl}cyclopentan-1-ol

• ChemBase编号: 475238
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: c1(c2c(c(ccc2F)F)F)n(ccn1)CCC1(O)CCCC1
• Canonical SMILES: Fc1ccc(c(c1c1nccn1CCC1(O)CCCC1)F)F
• InChI: InChI=1S/C16H17F3N2O/c17-11-3-4-12(18)14(19)13(11)15-20-8-10-21(15)9-7-16(22)5-1-2-6-16/h3-4,8,10,22H,1-2,5-7,9H2
• InChIKey: GRKVUNSEPJJNDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]ethyl}cyclopentan-1-ol
• IUPAC传统名: 1-{2-[2-(2,3,6-trifluorophenyl)imidazol-1-yl]ethyl}cyclopentan-1-ol
• 别名: 1-{2-[2-(2,3,6-trifluorophenyl)-1H-imidazol-1-yl]ethyl}cyclopentanol

理论计算性质

JChem

• Acid pKa: 14.731428
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.98387
• LogD (pH = 7.4): 3.1763842
• Log P: 3.1796563
• 摩尔折射率: 87.1208 cm^3
• 极化性: 29.21177 Å^3
• 极化表面积: 38.05 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: 1.89
• LOG S: -3.08
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 4