N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 794279
• 分子式: C13H19N5OS2
• 平均质量: 325.45286
• 单一同位素质量: 325.10310225
• SMILES: n1(c(nnc1C)SCCNC(=O)Cc1nc(sc1)C)CC
• Canonical SMILES: CCn1c(SCCNC(=O)Cc2csc(n2)C)nnc1C
• InChI: InChI=1S/C13H19N5OS2/c1-4-18-9(2)16-17-13(18)20-6-5-14-12(19)7-11-8-21-10(3)15-11/h8H,4-7H2,1-3H3,(H,14,19)
• InChIKey: RASLWCWOKRUWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.933926
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6727548
• LogD (pH = 7.4): 0.67454225
• Log P: 0.6745651
• 摩尔折射率: 87.143 cm^3
• 极化性: 32.46777 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7