5-[(dimethyl-1,3-thiazol-4-yl)methyl]-3-methyl-1H-1,2,4-triazole

• ChemBase编号: 575328
• 分子式: C9H12N4S
• 平均质量: 208.28338
• 单一同位素质量: 208.0782674
• SMILES: c1(nc(sc1C)C)Cc1nc(n[nH]1)C
• Canonical SMILES: Cc1nc(c(s1)C)Cc1[nH]nc(n1)C
• InChI: InChI=1S/C9H12N4S/c1-5-8(11-7(3)14-5)4-9-10-6(2)12-13-9/h4H2,1-3H3,(H,10,12,13)
• InChIKey: PFYONLDFJPQPOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.628331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0095859
• LogD (pH = 7.4): 2.013812
• Log P: 2.0163853
• 摩尔折射率: 57.0399 cm^3
• 极化性: 20.70731 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: 1.58
• LOG S: -2.06
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2