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

• ChemBase编号: 485650
• 分子式: C13H23N3S
• 平均质量: 253.40682
• 单一同位素质量: 253.16126875
• SMILES: n1n(c(nc1C1CCCC1)CSC)C(C)(C)C
• Canonical SMILES: CSCc1nc(nn1C(C)(C)C)C1CCCC1
• InChI: InChI=1S/C13H23N3S/c1-13(2,3)16-11(9-17-4)14-12(15-16)10-7-5-6-8-10/h10H,5-9H2,1-4H3
• InChIKey: DAXULXRWOWBLIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-3-cyclopentyl-5-[(methylsulfanyl)methyl]-1H-1,2,4-triazole
• IUPAC传统名: 1-tert-butyl-3-cyclopentyl-5-[(methylsulfanyl)methyl]-1,2,4-triazole
• 别名: 1-tert-butyl-3-cyclopentyl-5-[(methylthio)methyl]-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): 3.4157488
• LogD (pH = 7.4): 3.4157786
• Log P: 3.4157789
• 摩尔折射率: 86.0876 cm^3
• 极化性: 28.680515 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.62
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 4