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

• ChemBase编号: 557590
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(C(C(=O)Nc2ccc(c3cc(F)ccc3)cc2)CCC1)Cc1nc([nH]c1)C
• Canonical SMILES: O=C(C1CCCN1Cc1c[nH]c(n1)C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H23FN4O/c1-15-24-13-20(25-15)14-27-11-3-6-21(27)22(28)26-19-9-7-16(8-10-19)17-4-2-5-18(23)12-17/h2,4-5,7-10,12-13,21H,3,6,11,14H2,1H3,(H,24,25)(H,26,28)
• InChIKey: MTEHCCLQIRNOSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.067892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.853945
• LogD (pH = 7.4): 3.1909776
• Log P: 3.3206754
• 摩尔折射率: 108.4748 cm^3
• 极化性: 42.13619 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.75
• LOG S: -4.57
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5