3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 834494
• 分子式: C18H22FN3O
• 平均质量: 315.3851832
• 单一同位素质量: 315.17469056
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C(c2ccc(cc2)F)CCC1
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCCC1c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O/c1-2-17-20-10-13-21(17)12-9-18(23)22-11-3-4-16(22)14-5-7-15(19)8-6-14/h5-8,10,13,16H,2-4,9,11-12H2,1H3
• InChIKey: FIDJFUIGKNTRMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-ethyl-1-{3-[2-(4-fluorophenyl)-1-pyrrolidinyl]-3-oxopropyl}-1H-imidazole

理论计算性质

JChem

• LogD (pH = 7.4): 2.3932576
• Log P: 2.5901976
• 摩尔折射率: 87.4169 cm^3
• 极化性: 33.36969 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5962427

Provided by Chembridge

• Log P: 2.28
• LOG S: -3.45
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0