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

• ChemBase编号: 760310
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: c1(n(cnn1)C)CN1[C@H](C(=O)Nc2cc(c3ccc(cc3)F)ccc2)CCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1nncn1C)Nc1cccc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C21H22FN5O/c1-26-14-23-25-20(26)13-27-11-3-6-19(27)21(28)24-18-5-2-4-16(12-18)15-7-9-17(22)10-8-15/h2,4-5,7-10,12,14,19H,3,6,11,13H2,1H3,(H,24,28)/t19-/m0/s1
• InChIKey: GKJSHFDTYBTUBT-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-(4-fluorophenyl)phenyl]-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[3-(4-fluorophenyl)phenyl]-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: N-(4'-fluorobiphenyl-3-yl)-1-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.234887
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0497992
• LogD (pH = 7.4): 2.4442518
• Log P: 2.4525297
• 摩尔折射率: 108.9962 cm^3
• 极化性: 41.249355 Å^3
• 极化表面积: 63.05 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: 1.86
• LOG S: -3.56
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5