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

• ChemBase编号: 620374
• 分子式: C17H19N5O2S2
• 平均质量: 389.49506
• 单一同位素质量: 389.09801687
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1csc(n1)C
• InChI: InChI=1S/C17H19N5O2S2/c1-11-19-12(10-26-11)8-16(23)18-9-15-20-21-17(25-3)22(15)13-4-6-14(24-2)7-5-13/h4-7,10H,8-9H2,1-3H3,(H,18,23)
• InChIKey: BLMZXZSXQLPSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.70925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9492105
• LogD (pH = 7.4): 1.9505645
• Log P: 1.9505837
• 摩尔折射率: 114.1612 cm^3
• 极化性: 39.848568 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 0.15
• LOG S: -4.9
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5