2-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-6-ethoxyphenol

• ChemBase编号: 355872
• 分子式: C22H27ClN4O3S
• 平均质量: 462.99278
• 单一同位素质量: 462.14923942
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(c(OCC)ccc1)O)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1cccc(c1O)OCC)C
• InChI: InChI=1S/C22H27ClN4O3S/c1-3-30-19-10-4-7-16(21(19)29)14-26(2)15-20-24-25-22(31-12-6-11-28)27(20)18-9-5-8-17(23)13-18/h4-5,7-10,13,28-29H,3,6,11-12,14-15H2,1-2H3
• InChIKey: VMMIHYQGHVMEKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-6-ethoxyphenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]-6-ethoxyphenol
• 别名: 2-{[({4-(3-chlorophenyl)-5-[(3-hydroxypropyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-6-ethoxyphenol

理论计算性质

JChem

• Acid pKa: 9.181854
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.382479
• LogD (pH = 7.4): 3.5080245
• Log P: 3.593158
• 摩尔折射率: 138.1415 cm^3
• 极化性: 49.2247 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: -4.99
• 极化表面积: 83.64 Å^2
• 可自由旋转的化学键: 9