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

• ChemBase编号: 369257
• 分子式: C17H19N5O2S2
• 平均质量: 389.49506
• 单一同位素质量: 389.09801687
• SMILES: n1(c(nnc1CCNC(=O)c1nc(sc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)c1csc(n1)C
• InChI: InChI=1S/C17H19N5O2S2/c1-11-19-14(10-26-11)16(23)18-9-8-15-20-21-17(25-3)22(15)12-4-6-13(24-2)7-5-12/h4-7,10H,8-9H2,1-3H3,(H,18,23)
• InChIKey: YSFSDEDKKDNNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.642443
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2073994
• LogD (pH = 7.4): 2.2074306
• Log P: 2.207431
• 摩尔折射率: 114.8092 cm^3
• 极化性: 39.654182 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: 1.95
• LOG S: -5.5
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5