1-(4-fluorophenyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine

• ChemBase编号: 374519
• 分子式: C18H25FN4
• 平均质量: 316.4163032
• 单一同位素质量: 316.20632504
• SMILES: n1(c(cnc1)CNC1CN(c2ccc(cc2)F)CC1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC1CCN(C1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H25FN4/c1-14(2)11-23-13-20-9-18(23)10-21-16-7-8-22(12-16)17-5-3-15(19)4-6-17/h3-6,9,13-14,16,21H,7-8,10-12H2,1-2H3
• InChIKey: CQXMLINVPUQBRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}pyrrolidin-3-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}pyrrolidin-3-amine
• 别名: 1-(4-fluorophenyl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]pyrrolidin-3-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.029774008
• LogD (pH = 7.4): 1.7084348
• Log P: 2.8017735
• 摩尔折射率: 92.0798 cm^3
• 极化性: 34.81398 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.39
• LOG S: -3.4
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 6