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

• ChemBase编号: 673800
• 分子式: C14H17ClN4O2S
• 平均质量: 340.82838
• 单一同位素质量: 340.07607448
• SMILES: n1c(nn(c1CSCc1c(Cl)cccc1)CCO)CC(=O)N
• Canonical SMILES: OCCn1nc(nc1CSCc1ccccc1Cl)CC(=O)N
• InChI: InChI=1S/C14H17ClN4O2S/c15-11-4-2-1-3-10(11)8-22-9-14-17-13(7-12(16)21)18-19(14)5-6-20/h1-4,20H,5-9H2,(H2,16,21)
• InChIKey: JKCUAOWVXTZRTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.936422
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4687693
• LogD (pH = 7.4): 1.4687843
• Log P: 1.4687846
• 摩尔折射率: 99.606 cm^3
• 极化性: 33.638573 Å^3
• 极化表面积: 94.03 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: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -2.36
• 极化表面积: 94.03 Å^2
• 可自由旋转的化学键: 8