N-{[4-benzyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,3,4-trimethoxybenzamide

• ChemBase编号: 478321
• 分子式: C21H24N4O4S
• 平均质量: 428.50466
• 单一同位素质量: 428.15182627
• SMILES: n1(c(nnc1CNC(=O)c1c(c(c(cc1)OC)OC)OC)SC)Cc1ccccc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCc1nnc(n1Cc1ccccc1)SC
• InChI: InChI=1S/C21H24N4O4S/c1-27-16-11-10-15(18(28-2)19(16)29-3)20(26)22-12-17-23-24-21(30-4)25(17)13-14-8-6-5-7-9-14/h5-11H,12-13H2,1-4H3,(H,22,26)
• InChIKey: VIQHNEKVCMUOIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.772913
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5538547
• LogD (pH = 7.4): 2.5538821
• Log P: 2.5538826
• 摩尔折射率: 118.2748 cm^3
• 极化性: 44.38315 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: 1.32
• LOG S: -4.55
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 5