2-ethyl-N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 385656
• 分子式: C13H19N5OS
• 平均质量: 293.38786
• 单一同位素质量: 293.13103125
• SMILES: c1(c(nc(s1)CC)C)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCc1sc(c(n1)C)C(=O)NCCc1nncn1CC
• InChI: InChI=1S/C13H19N5OS/c1-4-11-16-9(3)12(20-11)13(19)14-7-6-10-17-15-8-18(10)5-2/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: VGRNXKAWJCHFJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.906563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.32974407
• LogD (pH = 7.4): 0.32997668
• Log P: 0.32997978
• 摩尔折射率: 80.14 cm^3
• 极化性: 29.199001 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -1.69
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6