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

• ChemBase编号: 452745
• 分子式: C15H19ClN4OS
• 平均质量: 338.85556
• 单一同位素质量: 338.09680993
• SMILES: c1(n(cnn1)CCC)CNC(=O)CSCc1c(Cl)cccc1
• Canonical SMILES: CCCn1cnnc1CNC(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H19ClN4OS/c1-2-7-20-11-18-19-14(20)8-17-15(21)10-22-9-12-5-3-4-6-13(12)16/h3-6,11H,2,7-10H2,1H3,(H,17,21)
• InChIKey: AQGYJKXVFVPHBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.434155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.853308
• LogD (pH = 7.4): 1.8534214
• Log P: 1.8534265
• 摩尔折射率: 92.5893 cm^3
• 极化性: 34.82778 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8