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

• ChemBase编号: 650761
• 分子式: C15H16F3N5OS
• 平均质量: 371.3806496
• 单一同位素质量: 371.10276582
• SMILES: c1(nc(n[nH]1)C)C1N(C(=O)Nc2cc(SC(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1[nH]nc(n1)C)Nc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C15H16F3N5OS/c1-9-19-13(22-21-9)12-6-3-7-23(12)14(24)20-10-4-2-5-11(8-10)25-15(16,17)18/h2,4-5,8,12H,3,6-7H2,1H3,(H,20,24)(H,19,21,22)
• InChIKey: MZDLKTIHKYXKKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.333549
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.259466
• LogD (pH = 7.4): 4.2136836
• Log P: 4.260135
• 摩尔折射率: 91.0884 cm^3
• 极化性: 32.711956 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 1.6
• LOG S: -3.27
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4