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

• ChemBase编号: 702110
• 分子式: C14H17ClN4OS
• 平均质量: 324.82898
• 单一同位素质量: 324.08115986
• SMILES: n1(c(nnc1)CCNC(=O)CSCc1c(Cl)cccc1)C
• Canonical SMILES: O=C(NCCc1nncn1C)CSCc1ccccc1Cl
• InChI: InChI=1S/C14H17ClN4OS/c1-19-10-17-18-13(19)6-7-16-14(20)9-21-8-11-4-2-3-5-12(11)15/h2-5,10H,6-9H2,1H3,(H,16,20)
• InChIKey: KHGSQZWAZWDWKB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.2

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.54772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2109381
• LogD (pH = 7.4): 1.2111067
• Log P: 1.2111089
• 摩尔折射率: 88.0161 cm^3
• 极化性: 32.99407 Å^3
• 极化表面积: 59.81 Å^2