(2S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 477674
• 分子式: C17H18ClN7O2
• 平均质量: 387.82352
• 单一同位素质量: 387.12105053
• SMILES: c1(nc(no1)CC)[C@H]1N(C(=O)Nc2c(n3ncnc3)ccc(c2)Cl)CCC1
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1cc(Cl)ccc1n1cncn1
• InChI: InChI=1S/C17H18ClN7O2/c1-2-15-22-16(27-23-15)14-4-3-7-24(14)17(26)21-12-8-11(18)5-6-13(12)25-10-19-9-20-25/h5-6,8-10,14H,2-4,7H2,1H3,(H,21,26)/t14-/m0/s1
• InChIKey: JNWWVUAMNVUVDJ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide
• 别名: (2S)-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-2-(3-ethyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.08808
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7299235
• LogD (pH = 7.4): 2.73001
• Log P: 2.7300198
• 摩尔折射率: 102.825 cm^3
• 极化性: 37.60214 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.99
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 4