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

• ChemBase编号: 455537
• 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)Nc2ccc(c3cc(F)ccc3)cc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(n1C)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C23H25FN4O/c1-16-25-14-21(27(16)2)15-28-12-4-7-22(28)23(29)26-20-10-8-17(9-11-20)18-5-3-6-19(24)13-18/h3,5-6,8-11,13-14,22H,4,7,12,15H2,1-2H3,(H,26,29)
• InChIKey: JXBSQTJUNWLIBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.306175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5062227
• LogD (pH = 7.4): 3.1640816
• Log P: 3.3828807
• 摩尔折射率: 113.7712 cm^3
• 极化性: 43.89765 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