2-({[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol

• ChemBase编号: 678938
• 分子式: C20H23ClN4O2S
• 平均质量: 418.94022
• 单一同位素质量: 418.12302468
• SMILES: n1(c(nnc1SCc1c(Cl)cccc1)CN(Cc1c(c(OC)ccc1)O)C)C
• Canonical SMILES: COc1cccc(c1O)CN(Cc1nnc(n1C)SCc1ccccc1Cl)C
• InChI: InChI=1S/C20H23ClN4O2S/c1-24(11-14-8-6-10-17(27-3)19(14)26)12-18-22-23-20(25(18)2)28-13-15-7-4-5-9-16(15)21/h4-10,26H,11-13H2,1-3H3
• InChIKey: XMUYHURZMVCVMH-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)-6-methoxyphenol
• IUPAC传统名: 2-({[(5-{[(2-chlorophenyl)methyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl](methyl)amino}methyl)-6-methoxyphenol
• 别名: 2-{[({5-[(2-chlorobenzyl)thio]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)(methyl)amino]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 9.19392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8593001
• LogD (pH = 7.4): 3.8692732
• Log P: 3.933007
• 摩尔折射率: 116.7509 cm^3
• 极化性: 44.167263 Å^3
• 极化表面积: 63.41 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: 1.99
• LOG S: -4.59
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7