2-methoxy-4-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol

• ChemBase编号: 725521
• 分子式: C23H30N4O3S
• 平均质量: 442.5743
• 单一同位素质量: 442.20386184
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1cc(c(cc1)O)OC)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1ccc(c(c1)OC)O)C
• InChI: InChI=1S/C23H30N4O3S/c1-16(2)15-31-23-25-24-22(27(23)18-7-6-8-19(12-18)29-4)14-26(3)13-17-9-10-20(28)21(11-17)30-5/h6-12,16,28H,13-15H2,1-5H3
• InChIKey: LQCDFUFNZGTWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-4-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 2-methoxy-4-[({[4-(3-methoxyphenyl)-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 4-{[{[5-(isobutylthio)-4-(3-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino]methyl}-2-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.928973
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.551568
• LogD (pH = 7.4): 4.319838
• Log P: 4.3490796
• 摩尔折射率: 137.6378 cm^3
• 极化性: 49.25361 Å^3
• 极化表面积: 72.64 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: 3.04
• LOG S: -4.57
• 极化表面积: 72.64 Å^2
• 可自由旋转的化学键: 7