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

• ChemBase编号: 375009
• 分子式: C20H22N4O2S
• 平均质量: 382.47928
• 单一同位素质量: 382.14634696
• SMILES: n1(c(nnc1CCNC(=O)Cc1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O2S/c1-26-17-10-8-16(9-11-17)24-18(22-23-20(24)27-2)12-13-21-19(25)14-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,21,25)
• InChIKey: KKTDGLAYTFKPEU-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-phenylacetamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-2-phenylacetamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 15.205791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.01986
• LogD (pH = 7.4): 3.0198882
• Log P: 3.0198886
• 摩尔折射率: 119.5835 cm^3
• 极化性: 42.126904 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.21
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6