N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

• ChemBase编号: 604172
• 分子式: C26H26N4O4S
• 平均质量: 490.57404
• 单一同位素质量: 490.16747633
• SMILES: n1(c(nnc1CNC(=O)c1c(OC)cccc1OC)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)c2c(OC)cccc2OC)nnc1SCc1ccccc1
• InChI: InChI=1S/C26H26N4O4S/c1-32-20-14-12-19(13-15-20)30-23(28-29-26(30)35-17-18-8-5-4-6-9-18)16-27-25(31)24-21(33-2)10-7-11-22(24)34-3/h4-15H,16-17H2,1-3H3,(H,27,31)
• InChIKey: NQPVDMHFZXVGML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide
• IUPAC传统名: N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide
• 别名: N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-2,6-dimethoxybenzamide

理论计算性质

JChem

• Acid pKa: 13.195201
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.108049
• LogD (pH = 7.4): 4.1080623
• Log P: 4.108063
• 摩尔折射率: 148.4209 cm^3
• 极化性: 52.86032 Å^3
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.63
• 极化表面积: 87.5 Å^2
• 可自由旋转的化学键: 7