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

• ChemBase编号: 418203
• 分子式: C22H21N5OS2
• 平均质量: 435.56504
• 单一同位素质量: 435.11875232
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SC)c1c(C)cccc1
• Canonical SMILES: CSc1nnc(n1c1ccccc1C)CNC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5OS2/c1-15-8-6-7-11-18(15)27-19(25-26-22(27)29-2)13-23-20(28)12-17-14-30-21(24-17)16-9-4-3-5-10-16/h3-11,14H,12-13H2,1-2H3,(H,23,28)
• InChIKey: DGPJARUPDOOFKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.119956
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.523217
• LogD (pH = 7.4): 4.523379
• Log P: 4.5233817
• 摩尔折射率: 143.4001 cm^3
• 极化性: 47.58292 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: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -6.89
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6