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

• ChemBase编号: 834969
• 分子式: C23H22ClN5OS
• 平均质量: 451.97168
• 单一同位素质量: 451.12335903
• SMILES: n1(c(nnc1SCc1ccncc1)CN(Cc1ccc(cc1)O)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccncc1)Cc1ccc(cc1)O
• InChI: InChI=1S/C23H22ClN5OS/c1-28(14-17-5-7-21(30)8-6-17)15-22-26-27-23(31-16-18-9-11-25-12-10-18)29(22)20-4-2-3-19(24)13-20/h2-13,30H,14-16H2,1H3
• InChIKey: LYEHXKCBCWZZDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 4-[({[4-(3-chlorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 4-{[({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: 9.489687
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4479382
• LogD (pH = 7.4): 4.4822245
• Log P: 4.5309644
• 摩尔折射率: 138.2277 cm^3
• 极化性: 49.249016 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: -5.75
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 8