1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-[4-(methylsulfanyl)phenyl]-1H-imidazole

• ChemBase编号: 405755
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(c(ncc1)c1ccc(SC)cc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CSc1ccc(cc1)c1nccn1C(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H20N4S/c1-12-10-15(20-19-12)11-13(2)21-9-8-18-17(21)14-4-6-16(22-3)7-5-14/h4-10,13H,11H2,1-3H3,(H,19,20)
• InChIKey: CJIZOQRPDQIHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167622
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.697621
• LogD (pH = 7.4): 3.2672698
• Log P: 3.2880025
• 摩尔折射率: 103.8232 cm^3
• 极化性: 35.833096 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: 3.44
• LOG S: -4.42
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 5