5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 416379
• 分子式: C9H12N4S
• 平均质量: 208.28338
• 单一同位素质量: 208.0782674
• SMILES: c1(c2nc(n[nH]2)C)c(nc(s1)C)CC
• Canonical SMILES: CCc1nc(sc1c1[nH]nc(n1)C)C
• InChI: InChI=1S/C9H12N4S/c1-4-7-8(14-6(3)11-7)9-10-5(2)12-13-9/h4H2,1-3H3,(H,10,12,13)
• InChIKey: GSCNOINSFMNSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazole
• IUPAC传统名: 3-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-5-methyl-2H-1,2,4-triazole
• 别名: 5-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-3-methyl-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.5782585
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7442865
• LogD (pH = 7.4): 1.7178308
• Log P: 1.7449186
• 摩尔折射率: 67.2971 cm^3
• 极化性: 21.453144 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -2.59
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2