N-(2-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide

• ChemBase编号: 611818
• 分子式: C14H18Cl2N4O2S
• 平均质量: 377.28932
• 单一同位素质量: 376.0527522
• SMILES: n1c(nn(c1CCNS(=O)(=O)C)CC)Cc1c(Cl)cccc1Cl
• Canonical SMILES: CCn1nc(nc1CCNS(=O)(=O)C)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C14H18Cl2N4O2S/c1-3-20-14(7-8-17-23(2,21)22)18-13(19-20)9-10-11(15)5-4-6-12(10)16/h4-6,17H,3,7-9H2,1-2H3
• InChIKey: PYSWJEGVICENCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{3-[(2,6-dichlorophenyl)methyl]-1-ethyl-1H-1,2,4-triazol-5-yl}ethyl)methanesulfonamide
• IUPAC传统名: N-(2-{5-[(2,6-dichlorophenyl)methyl]-2-ethyl-1,2,4-triazol-3-yl}ethyl)methanesulfonamide
• 别名: N-{2-[3-(2,6-dichlorobenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.240608
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4647765
• LogD (pH = 7.4): 2.4647682
• Log P: 2.464826
• 摩尔折射率: 103.3846 cm^3
• 极化性: 35.91276 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.91
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6