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

• ChemBase编号: 581151
• 分子式: C13H23N3S
• 平均质量: 253.40682
• 单一同位素质量: 253.16126875
• SMILES: n1(c(nc(n1)CCSC)C1CCC1)C(C)(C)C
• Canonical SMILES: CSCCc1nn(c(n1)C1CCC1)C(C)(C)C
• InChI: InChI=1S/C13H23N3S/c1-13(2,3)16-12(10-6-5-7-10)14-11(15-16)8-9-17-4/h10H,5-9H2,1-4H3
• InChIKey: PEYREYFDHQRCNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4154482
• LogD (pH = 7.4): 3.4157748
• Log P: 3.4157789
• 摩尔折射率: 86.0876 cm^3
• 极化性: 28.600033 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.33
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 5