1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 725188
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c1(n(nc(n1)CCSC)C(C)(C)C)C(n1nccc1)CC
• Canonical SMILES: CSCCc1nn(c(n1)C(n1cccn1)CC)C(C)(C)C
• InChI: InChI=1S/C15H25N5S/c1-6-12(19-10-7-9-16-19)14-17-13(8-11-21-5)18-20(14)15(2,3)4/h7,9-10,12H,6,8,11H2,1-5H3
• InChIKey: AWWDFESZRSOZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-5-[1-(pyrazol-1-yl)propyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-[2-(methylthio)ethyl]-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3248186
• LogD (pH = 7.4): 3.3249955
• Log P: 3.324998
• 摩尔折射率: 111.5076 cm^3
• 极化性: 33.889008 Å^3
• 极化表面积: 48.53 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: 2.7
• LOG S: -3.75
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7