1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 664264
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: c1(c([nH]nc1C)C)CCn1c(ncc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20N4S/c1-12-16(13(2)20-19-12)8-10-21-11-9-18-17(21)14-4-6-15(22-3)7-5-14/h4-7,9,11H,8,10H2,1-3H3,(H,19,20)
• InChIKey: UIGKLZPMWDQZOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[4-(methylsulfanyl)phenyl]imidazole
• 别名: 3,5-dimethyl-4-(2-{2-[4-(methylthio)phenyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 16.232988
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.775857
• LogD (pH = 7.4): 3.3578246
• Log P: 3.379689
• 摩尔折射率: 104.5662 cm^3
• 极化性: 35.753628 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 3.56
• LOG S: -4.52
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5