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

• ChemBase编号: 430994
• 分子式: C16H17N5O2S2
• 平均质量: 375.46848
• 单一同位素质量: 375.08236681
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1csc(n1)C
• InChI: InChI=1S/C16H17N5O2S2/c1-10-18-13(9-25-10)15(22)17-8-14-19-20-16(24-3)21(14)11-4-6-12(23-2)7-5-11/h4-7,9H,8H2,1-3H3,(H,17,22)
• InChIKey: RROGOEUSYANSEA-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-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.461217
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9704
• LogD (pH = 7.4): 1.970418
• Log P: 1.9704183
• 摩尔折射率: 110.1098 cm^3
• 极化性: 37.81924 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.19
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4