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

• ChemBase编号: 358463
• 分子式: C22H26N4O2S
• 平均质量: 410.53244
• 单一同位素质量: 410.17764709
• SMILES: n1(c(nnc1CCNC(=O)CCc1ccc(cc1)C)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)CCc1ccc(cc1)C
• InChI: InChI=1S/C22H26N4O2S/c1-16-4-6-17(7-5-16)8-13-21(27)23-15-14-20-24-25-22(29-3)26(20)18-9-11-19(28-2)12-10-18/h4-7,9-12H,8,13-15H2,1-3H3,(H,23,27)
• InChIKey: VYJVNWPPEAVWJS-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}-3-(4-methylphenyl)propanamide
• IUPAC传统名: N-{2-[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]ethyl}-3-(4-methylphenyl)propanamide
• 别名: N-{2-[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]ethyl}-3-(4-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.404606
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.97785
• LogD (pH = 7.4): 3.9778783
• Log P: 3.9778786
• 摩尔折射率: 129.2257 cm^3
• 极化性: 45.73573 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -6.11
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7