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

• ChemBase编号: 845017
• 分子式: C14H21N5S
• 平均质量: 291.41504
• 单一同位素质量: 291.1517667
• SMILES: c1(nc(nn1CCCC)CCSC)c1cnc(nc1)C
• Canonical SMILES: CCCCn1nc(nc1c1cnc(nc1)C)CCSC
• InChI: InChI=1S/C14H21N5S/c1-4-5-7-19-14(12-9-15-11(2)16-10-12)17-13(18-19)6-8-20-3/h9-10H,4-8H2,1-3H3
• InChIKey: UDLPRYCYFZSLKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0580986
• LogD (pH = 7.4): 3.058164
• Log P: 3.0581648
• 摩尔折射率: 106.105 cm^3
• 极化性: 32.295612 Å^3
• 极化表面积: 56.49 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.51
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 7