2-[({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5-methoxyphenol

• ChemBase编号: 639786
• 分子式: C26H27ClN4O2S
• 平均质量: 495.03618
• 单一同位素质量: 494.1543248
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1c(cc(cc1)OC)O)C)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(c(c1)O)CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccccc1C)C
• InChI: InChI=1S/C26H27ClN4O2S/c1-18-7-4-5-8-20(18)17-34-26-29-28-25(31(26)22-10-6-9-21(27)13-22)16-30(2)15-19-11-12-23(33-3)14-24(19)32/h4-14,32H,15-17H2,1-3H3
• InChIKey: XSDSFSPRDVSGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5-methoxyphenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-5-methoxyphenol
• 别名: 2-{[({4-(3-chlorophenyl)-5-[(2-methylbenzyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-5-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.70389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.833257
• LogD (pH = 7.4): 5.990107
• Log P: 5.9956098
• 摩尔折射率: 151.889 cm^3
• 极化性: 54.43208 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.57
• LOG S: -6.5
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8