5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole

• ChemBase编号: 779873
• 分子式: C15H18FN3
• 平均质量: 259.3219232
• 单一同位素质量: 259.14847581
• SMILES: c1(c(nc[nH]1)C)CN1CC(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)Cc1[nH]cnc1C
• InChI: InChI=1S/C15H18FN3/c1-11-15(18-10-17-11)9-19-7-6-13(8-19)12-2-4-14(16)5-3-12/h2-5,10,13H,6-9H2,1H3,(H,17,18)
• InChIKey: MNIIILWHHOCNEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-5-methyl-3H-imidazole
• 别名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-4-methyl-1H-imidazole

理论计算性质

JChem

• Acid pKa: 14.055675
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.300978
• LogD (pH = 7.4): 0.5247207
• Log P: 1.8948201
• 摩尔折射率: 74.3485 cm^3
• 极化性: 28.076004 Å^3
• 极化表面积: 31.92 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: 1.69
• LOG S: -1.53
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3