N-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 349187
• 分子式: C17H20F3N5O2
• 平均质量: 383.3682096
• 单一同位素质量: 383.15690957
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(C(F)(F)F)ccc2OCC)CCC1
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CCCC1c1[nH]nc(n1)C)C(F)(F)F
• InChI: InChI=1S/C17H20F3N5O2/c1-3-27-14-7-6-11(17(18,19)20)9-12(14)22-16(26)25-8-4-5-13(25)15-21-10(2)23-24-15/h6-7,9,13H,3-5,8H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: REGSLDKOOIBYGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-(5-methyl-2H-1,2,4-triazol-3-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-2-(3-methyl-1H-1,2,4-triazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 8.333364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1537304
• LogD (pH = 7.4): 3.1079268
• Log P: 3.1543994
• 摩尔折射率: 95.2884 cm^3
• 极化性: 34.01616 Å^3
• 极化表面积: 83.14 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: 2
• Log P: 2.72
• LOG S: -4.32
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 5