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

• ChemBase编号: 406505
• 分子式: C16H16N4O3S
• 平均质量: 344.38824
• 单一同位素质量: 344.09431139
• SMILES: n1(c(nnc1CNC(=O)c1cocc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CNC(=O)c1cocc1
• InChI: InChI=1S/C16H16N4O3S/c1-22-13-5-3-12(4-6-13)20-14(18-19-16(20)24-2)9-17-15(21)11-7-8-23-10-11/h3-8,10H,9H2,1-2H3,(H,17,21)
• InChIKey: ZQHQKVHJKQHUBB-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}furan-3-carboxamide
• IUPAC传统名: N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}furan-3-carboxamide
• 别名: N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-3-furamide

理论计算性质

JChem

• Acid pKa: 13.85172
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9429406
• LogD (pH = 7.4): 1.9429556
• Log P: 1.942956
• 摩尔折射率: 103.3461 cm^3
• 极化性: 35.12309 Å^3
• 极化表面积: 82.18 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: 1.06
• LOG S: -4.51
• 极化表面积: 82.18 Å^2
• 可自由旋转的化学键: 4