[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 448672
• 分子式: C16H24N4S
• 平均质量: 304.45356
• 单一同位素质量: 304.17216779
• SMILES: c1(ncnn1CC)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: CCCN(Cc1ncnn1CC)Cc1ccc(cc1)SC
• InChI: InChI=1S/C16H24N4S/c1-4-10-19(12-16-17-13-18-20(16)5-2)11-14-6-8-15(21-3)9-7-14/h6-9,13H,4-5,10-12H2,1-3H3
• InChIKey: FTRSQHFJJMKDSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: [(2-ethyl-1,2,4-triazol-3-yl)methyl]({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0137942
• LogD (pH = 7.4): 3.2236898
• Log P: 3.317978
• 摩尔折射率: 103.3979 cm^3
• 极化性: 35.07232 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 3.49
• LOG S: -3.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 8