[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine

• ChemBase编号: 379892
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(ncnn1CC)CN(CCSc1ccc(cc1)C)C
• Canonical SMILES: CCn1ncnc1CN(CCSc1ccc(cc1)C)C
• InChI: InChI=1S/C15H22N4S/c1-4-19-15(16-12-17-19)11-18(3)9-10-20-14-7-5-13(2)6-8-14/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: IXMDHVXXWIDSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl){2-[(4-methylphenyl)sulfanyl]ethyl}amine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-methyl-2-[(4-methylphenyl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8390442
• LogD (pH = 7.4): 2.7302449
• Log P: 2.7696314
• 摩尔折射率: 98.8461 cm^3
• 极化性: 33.154194 Å^3
• 极化表面积: 33.95 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: 3.12
• LOG S: -2.97
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7