N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 844213
• 分子式: C16H18N6OS
• 平均质量: 342.41872
• 单一同位素质量: 342.12628023
• SMILES: c1(nc(nn1c1ccccc1)C(C)C)C(=O)Nc1sc(nn1)CC
• Canonical SMILES: CCc1nnc(s1)NC(=O)c1nc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C16H18N6OS/c1-4-12-19-20-16(24-12)18-15(23)14-17-13(10(2)3)21-22(14)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3,(H,18,20,23)
• InChIKey: PLPRARDYWBLROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-1-phenyl-3-(propan-2-yl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-isopropyl-2-phenyl-1,2,4-triazole-3-carboxamide
• 别名: N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-isopropyl-1-phenyl-1H-1,2,4-triazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.934102
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5501277
• LogD (pH = 7.4): 3.538209
• Log P: 3.5502832
• 摩尔折射率: 96.3024 cm^3
• 极化性: 35.14355 Å^3
• 极化表面积: 85.59 Å^2