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

• ChemBase编号: 528270
• 分子式: C20H23ClN4O2S
• 平均质量: 418.94022
• 单一同位素质量: 418.12302468
• SMILES: n1(c(nnc1SCCCO)CN(Cc1c(O)cccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: OCCCSc1nnc(n1c1cccc(c1)Cl)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C20H23ClN4O2S/c1-24(13-15-6-2-3-9-18(15)27)14-19-22-23-20(28-11-5-10-26)25(19)17-8-4-7-16(21)12-17/h2-4,6-9,12,26-27H,5,10-11,13-14H2,1H3
• InChIKey: UOYBJGSQIJBJFE-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]phenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-[(3-hydroxypropyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 2-{[({4-(3-chlorophenyl)-5-[(3-hydroxypropyl)thio]-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.746621
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0092494
• LogD (pH = 7.4): 3.2561283
• Log P: 3.2831593
• 摩尔折射率: 126.9297 cm^3
• 极化性: 44.858967 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 1.85
• LOG S: -4.51
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 9