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

• ChemBase编号: 717936
• 分子式: C25H25ClN4O2S
• 平均质量: 481.0096
• 单一同位素质量: 480.13867474
• SMILES: n1(c(nnc1SCc1cc(Cl)ccc1)CN(Cc1c(O)cccc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1SCc1cccc(c1)Cl)CN(Cc1ccccc1O)C
• InChI: InChI=1S/C25H25ClN4O2S/c1-29(15-19-8-3-4-12-23(19)31)16-24-27-28-25(33-17-18-7-5-9-20(26)13-18)30(24)21-10-6-11-22(14-21)32-2/h3-14,31H,15-17H2,1-2H3
• InChIKey: MBTZERZPMLEBAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.746536
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.208626
• LogD (pH = 7.4): 5.45368
• Log P: 5.4803143
• 摩尔折射率: 146.8478 cm^3
• 极化性: 52.665215 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.24
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 8