1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 385179
• 分子式: C23H25FN4O
• 平均质量: 392.4692032
• 单一同位素质量: 392.20123966
• SMILES: c1(n(c(nc1)C)C)CN1C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C23H25FN4O/c1-16-25-14-21(27(16)2)15-28-12-4-7-22(28)23(29)26-20-6-3-5-18(13-20)17-8-10-19(24)11-9-17/h3,5-6,8-11,13-14,22H,4,7,12,15H2,1-2H3,(H,26,29)
• InChIKey: WUUQNDPMZOTHTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-dimethylimidazol-4-yl)methyl]-N-[3-(4-fluorophenyl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(1,2-dimethyl-1H-imidazol-5-yl)methyl]-N-(4'-fluoro-3-biphenylyl)prolinamide

理论计算性质

JChem

• Acid pKa: 13.234926
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.409031
• LogD (pH = 7.4): 3.1430418
• Log P: 3.3828807
• 摩尔折射率: 113.7712 cm^3
• 极化性: 43.896255 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -4.97
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5