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

• ChemBase编号: 614670
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: n1(c(nnc1SCC(C)C)CN(Cc1c(O)cccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCC(C)C)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C22H28N4O2S/c1-16(2)15-29-22-24-23-21(26(22)18-9-7-10-19(12-18)28-4)14-25(3)13-17-8-5-6-11-20(17)27/h5-12,16,27H,13-15H2,1-4H3
• InChIKey: UHLTYPCEGAFBTJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.746616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1221151
• LogD (pH = 7.4): 4.3688917
• Log P: 4.3959007
• 摩尔折射率: 131.1746 cm^3
• 极化性: 46.742485 Å^3
• 极化表面积: 63.41 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: 6
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.77
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7