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

• ChemBase编号: 757956
• 分子式: C25H25ClN4OS
• 平均质量: 465.0102
• 单一同位素质量: 464.14376012
• SMILES: n1(c(nnc1SCc1c(C)cccc1)CN(Cc1ccc(cc1)O)C)c1cc(Cl)ccc1
• Canonical SMILES: CN(Cc1nnc(n1c1cccc(c1)Cl)SCc1ccccc1C)Cc1ccc(cc1)O
• InChI: InChI=1S/C25H25ClN4OS/c1-18-6-3-4-7-20(18)17-32-25-28-27-24(30(25)22-9-5-8-21(26)14-22)16-29(2)15-19-10-12-23(31)13-11-19/h3-14,31H,15-17H2,1-2H3
• InChIKey: TZPLGUCREMNMHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.489673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.290916
• LogD (pH = 7.4): 6.2149777
• Log P: 6.2620583
• 摩尔折射率: 145.4258 cm^3
• 极化性: 51.923023 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.47
• LOG S: -6.79
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8