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

• ChemBase编号: 363411
• 分子式: C19H21ClN4OS
• 平均质量: 388.91424
• 单一同位素质量: 388.11245999
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1c(O)cccc1)C)C
• Canonical SMILES: CN(Cc1ccccc1O)Cc1nnc(n1C)SCc1ccccc1Cl
• InChI: InChI=1S/C19H21ClN4OS/c1-23(11-14-7-4-6-10-17(14)25)12-18-21-22-19(24(18)2)26-13-15-8-3-5-9-16(15)20/h3-10,25H,11-13H2,1-2H3
• InChIKey: XUHNWBCERPSTNL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.74231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.849965
• LogD (pH = 7.4): 3.9845562
• Log P: 4.090678
• 摩尔折射率: 110.2877 cm^3
• 极化性: 41.640446 Å^3
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -4.52
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 7