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

• ChemBase编号: 566374
• 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(Cc1c(O)cccc1)C)c1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)n1c(nnc1SCc1ccccc1C)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C25H25ClN4OS/c1-18-8-3-4-10-20(18)17-32-25-28-27-24(30(25)22-12-7-11-21(26)14-22)16-29(2)15-19-9-5-6-13-23(19)31/h3-14,31H,15-17H2,1-2H3
• InChIKey: JPGXDPBSAFYHLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• IUPAC传统名: 2-[({[4-(3-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-1,2,4-triazol-3-yl]methyl}(methyl)amino)methyl]phenol
• 别名: 2-{[({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: 8.746537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.8796744
• LogD (pH = 7.4): 6.124762
• Log P: 6.151403
• 摩尔折射率: 145.4258 cm^3
• 极化性: 51.92327 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: -6.66
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 8