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

• ChemBase编号: 621054
• 分子式: C16H21ClN4OS
• 平均质量: 352.88214
• 单一同位素质量: 352.11245999
• SMILES: n1(c(nnc1)SCC(=O)N(Cc1c(Cl)cccc1)C(CC)C)C
• Canonical SMILES: CCC(N(C(=O)CSc1nncn1C)Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H21ClN4OS/c1-4-12(2)21(9-13-7-5-6-8-14(13)17)15(22)10-23-16-19-18-11-20(16)3/h5-8,11-12H,4,9-10H2,1-3H3
• InChIKey: VWDBGPVZNREYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.661327
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8618255
• LogD (pH = 7.4): 2.8619478
• Log P: 2.8619494
• 摩尔折射率: 97.3145 cm^3
• 极化性: 36.672916 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.8
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7