1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(propan-2-yl)-1H-imidazole

• ChemBase编号: 834311
• 分子式: C18H24FN3
• 平均质量: 301.4016632
• 单一同位素质量: 301.195426
• SMILES: n1(c(ncc1)C(C)C)CC(N1CCCC1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(N1CCCC1)Cn1ccnc1C(C)C
• InChI: InChI=1S/C18H24FN3/c1-14(2)18-20-9-12-22(18)13-17(21-10-3-4-11-21)15-5-7-16(19)8-6-15/h5-9,12,14,17H,3-4,10-11,13H2,1-2H3
• InChIKey: HBVOXGMIKDCERR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-(propan-2-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(4-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]-2-isopropylimidazole
• 别名: 1-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]-2-isopropyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.374968
• LogD (pH = 7.4): 2.6160703
• Log P: 3.7964227
• 摩尔折射率: 87.6109 cm^3
• 极化性: 33.59375 Å^3
• 极化表面积: 21.06 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: 0
• Log P: 3.17
• LOG S: -3.1
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5