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

• ChemBase编号: 358035
• 分子式: C22H27ClN4O3S
• 平均质量: 462.99278
• 单一同位素质量: 462.14923942
• SMILES: n1(c(nnc1SCCCO)CN(Cc1cc(c(cc1)O)OCC)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccc(c(c1)OCC)O)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-3-30-20-12-16(8-9-19(20)29)14-26(2)15-21-24-25-22(31-11-5-10-28)27(21)18-7-4-6-17(23)13-18/h4,6-9,12-13,28-29H,3,5,10-11,14-15H2,1-2H3
• InChIKey: QRKVFIOXTSHALU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.915925
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7972958
• LogD (pH = 7.4): 3.564
• Log P: 3.593158
• 摩尔折射率: 138.1415 cm^3
• 极化性: 49.22447 Å^3
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.23
• LOG S: -4.73
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 9