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

• ChemBase编号: 452187
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: N1(Cc2c(nc[nH]2)C)C(C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1Cc1[nH]cnc1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C22H23FN4O/c1-15-20(25-14-24-15)13-27-11-3-6-21(27)22(28)26-19-5-2-4-17(12-19)16-7-9-18(23)10-8-16/h2,4-5,7-10,12,14,21H,3,6,11,13H2,1H3,(H,24,25)(H,26,28)
• InChIKey: DVFRSRQXWMFHGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173746
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3076301
• LogD (pH = 7.4): 2.9990766
• Log P: 3.16751
• 摩尔折射率: 109.0253 cm^3
• 极化性: 42.136326 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: 3.69
• LOG S: -4.51
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5