3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide

• ChemBase编号: 443595
• 分子式: C14H13F3N4O2S
• 平均质量: 358.3388296
• 单一同位素质量: 358.07113134
• SMILES: c1(sc(NC(=O)N2CC(CC2)(c2ccccc2)O)nn1)C(F)(F)F
• Canonical SMILES: O=C(N1CCC(C1)(O)c1ccccc1)Nc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4O2S/c15-14(16,17)10-19-20-11(24-10)18-12(22)21-7-6-13(23,8-21)9-4-2-1-3-5-9/h1-5,23H,6-8H2,(H,18,20,22)
• InChIKey: PYVDRCSGZKUSAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• IUPAC传统名: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyrrolidine-1-carboxamide
• 别名: 3-hydroxy-3-phenyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.165489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.945785
• LogD (pH = 7.4): 1.9450865
• Log P: 1.9457939
• 摩尔折射率: 83.0076 cm^3
• 极化性: 29.690302 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -3.09
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2