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

• ChemBase编号: 394100
• 分子式: C14H14N6OS
• 平均质量: 314.36556
• 单一同位素质量: 314.0949801
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1nnc(s1)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C14H14N6OS/c1-2-12-17-18-13(22-12)8-15-14(21)11-9-20(19-16-11)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,15,21)
• InChIKey: XAAYJLKRYOJLJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.30596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5346389
• LogD (pH = 7.4): 1.5345936
• Log P: 1.5346414
• 摩尔折射率: 84.7182 cm^3
• 极化性: 31.366283 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.29
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5