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

• ChemBase编号: 376959
• 分子式: C15H25N5S
• 平均质量: 307.4575
• 单一同位素质量: 307.18306683
• SMILES: c1(nc(nn1CCCC)CCSC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCCCn1nc(nc1Cc1c(C)n[nH]c1C)CCSC
• InChI: InChI=1S/C15H25N5S/c1-5-6-8-20-15(16-14(19-20)7-9-21-4)10-13-11(2)17-18-12(13)3/h5-10H2,1-4H3,(H,17,18)
• InChIKey: MGGDXELVQVOUDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.471776
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0954108
• LogD (pH = 7.4): 3.098822
• Log P: 3.0988657
• 摩尔折射率: 102.3059 cm^3
• 极化性: 33.73225 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.9
• LOG S: -3.92
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8