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

• ChemBase编号: 763951
• 分子式: C14H17ClN4OS
• 平均质量: 324.82898
• 单一同位素质量: 324.08115986
• SMILES: c1(n(cnn1)C)C(NC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NC(c1nncn1C)C)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H17ClN4OS/c1-10(14-18-16-9-19(14)2)17-13(20)8-21-7-11-5-3-4-6-12(11)15/h3-6,9-10H,7-8H2,1-2H3,(H,17,20)
• InChIKey: FLTHAVKITZXMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.039849
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.542742
• LogD (pH = 7.4): 1.5428501
• Log P: 1.5428604
• 摩尔折射率: 87.8106 cm^3
• 极化性: 32.992947 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.06
• LOG S: -2.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6