1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 416557
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(n(ccn1)CC)CN1C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC1C(=O)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-2-27-14-12-25-22(27)16-28-13-4-7-21(28)23(29)26-20-6-3-5-18(15-20)17-8-10-19(24)11-9-17/h3,5-6,8-12,14-15,21H,2,4,7,13,16H2,1H3,(H,26,29)
• InChIKey: JTFIDNLHVNXEQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(1-ethylimidazol-2-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-(4'-fluoro-3-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.234888
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8887892
• LogD (pH = 7.4): 3.7320235
• Log P: 3.7697892
• 摩尔折射率: 113.5286 cm^3
• 极化性: 43.97531 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 4.02
• LOG S: -4.68
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5