2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 472717
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: n1(c(nc(n1)CC(=O)N)C(SC)C)c1cc(ccc1OC)Cl
• Canonical SMILES: CSC(c1nc(nn1c1cc(Cl)ccc1OC)CC(=O)N)C
• InChI: InChI=1S/C14H17ClN4O2S/c1-8(22-3)14-17-13(7-12(16)20)18-19(14)10-6-9(15)4-5-11(10)21-2/h4-6,8H,7H2,1-3H3,(H2,16,20)
• InChIKey: SVPVOKNSXSBSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(5-chloro-2-methoxyphenyl)-5-[1-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(5-chloro-2-methoxyphenyl)-5-[1-(methylthio)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.030039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5296004
• LogD (pH = 7.4): 2.5296056
• Log P: 2.5296056
• 摩尔折射率: 89.0673 cm^3
• 极化性: 34.416904 Å^3
• 极化表面积: 83.03 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: 2.12
• LOG S: -3.5
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 6