N-({1-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)methanesulfonamide

• ChemBase编号: 390771
• 分子式: C11H22N4O2S2
• 平均质量: 306.44798
• 单一同位素质量: 306.11841796
• SMILES: c1(nc(nn1CCCC)CCSC)CNS(=O)(=O)C
• Canonical SMILES: CCCCn1nc(nc1CNS(=O)(=O)C)CCSC
• InChI: InChI=1S/C11H22N4O2S2/c1-4-5-7-15-11(9-12-19(3,16)17)13-10(14-15)6-8-18-2/h12H,4-9H2,1-3H3
• InChIKey: AGRBAAOVUAXITF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.142632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2249262
• LogD (pH = 7.4): 1.2242469
• Log P: 1.2249645
• 摩尔折射率: 90.5599 cm^3
• 极化性: 31.093275 Å^3
• 极化表面积: 76.88 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.35
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 8