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

• ChemBase编号: 835474
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: n1(c(nnc1CCNC(=O)c1c(c(OC)ccc1)OC)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CCNC(=O)c2cccc(c2OC)OC)nnc1SC
• InChI: InChI=1S/C21H24N4O4S/c1-27-15-10-8-14(9-11-15)25-18(23-24-21(25)30-4)12-13-22-20(26)16-6-5-7-17(28-2)19(16)29-3/h5-11H,12-13H2,1-4H3,(H,22,26)
• InChIKey: KADIPBFFZPVGQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819609
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7243521
• LogD (pH = 7.4): 2.7243803
• Log P: 2.7243807
• 摩尔折射率: 128.4585 cm^3
• 极化性: 45.12069 Å^3
• 极化表面积: 87.5 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: 7
• 质子供体: 1
• Log P: 1.58
• LOG S: -5.33
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5