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

• ChemBase编号: 318329
• 分子式: C22H21N5O2S2
• 平均质量: 451.56444
• 单一同位素质量: 451.11366694
• SMILES: n1(c(nnc1CNC(=O)Cc1nc(sc1)c1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C22H21N5O2S2/c1-29-18-10-8-17(9-11-18)27-19(25-26-22(27)30-2)13-23-20(28)12-16-14-31-21(24-16)15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H,23,28)
• InChIKey: VFDBDWNMUPWZSQ-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-phenyl-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-phenyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[4-(4-methoxyphenyl)-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: 12.935545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8521245
• LogD (pH = 7.4): 3.852286
• Log P: 3.8522892
• 摩尔折射率: 144.8221 cm^3
• 极化性: 48.333908 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -6.44
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6