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

• ChemBase编号: 654636
• 分子式: C23H22ClN5OS
• 平均质量: 451.97168
• 单一同位素质量: 451.12335903
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1c(O)cccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccncc1)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C23H22ClN5OS/c1-28(14-18-5-2-3-8-21(18)30)15-22-26-27-23(31-16-17-9-11-25-12-10-17)29(22)20-7-4-6-19(24)13-20/h2-13,30H,14-16H2,1H3
• InChIKey: TVGLJYCAIBFLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 2-{[({4-(3-chlorophenyl)-5-[(4-pyridinylmethyl)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: 1
• LogD (pH = 5.5): 3.036697
• LogD (pH = 7.4): 4.392008
• Log P: 4.4198914
• 摩尔折射率: 138.2277 cm^3
• 极化性: 49.24926 Å^3
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.53
• LOG S: -5.63
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8