methyl({[4-(methylsulfanyl)phenyl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine

• ChemBase编号: 842927
• 分子式: C15H22N4S
• 平均质量: 290.42698
• 单一同位素质量: 290.15651772
• SMILES: c1(n(cnn1)CCC)CN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CCCn1cnnc1CN(Cc1ccc(cc1)SC)C
• InChI: InChI=1S/C15H22N4S/c1-4-9-19-12-16-17-15(19)11-18(2)10-13-5-7-14(20-3)8-6-13/h5-8,12H,4,9-11H2,1-3H3
• InChIKey: KBQYOJOCTVSLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(methylsulfanyl)phenyl]methyl})[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amine
• IUPAC传统名: methyl({[4-(methylsulfanyl)phenyl]methyl})[(4-propyl-1,2,4-triazol-3-yl)methyl]amine
• 别名: N-methyl-1-[4-(methylthio)phenyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4918932
• LogD (pH = 7.4): 2.330567
• Log P: 2.364584
• 摩尔折射率: 88.6395 cm^3
• 极化性: 33.23703 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: 3.01
• LOG S: -2.88
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 7