3,5-dimethyl-1-(2-{2-[4-(methylsulfanyl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-pyrazole

• ChemBase编号: 481528
• 分子式: C17H20N4S
• 平均质量: 312.4325
• 单一同位素质量: 312.14086766
• SMILES: n1(nc(cc1C)C)CCn1c(ncc1)c1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)c1nccn1CCn1nc(cc1C)C
• InChI: InChI=1S/C17H20N4S/c1-13-12-14(2)21(19-13)11-10-20-9-8-18-17(20)15-4-6-16(22-3)7-5-15/h4-9,12H,10-11H2,1-3H3
• InChIKey: KTIXAEWAPFQOAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6937263
• LogD (pH = 7.4): 3.270533
• Log P: 3.2919517
• 摩尔折射率: 114.5036 cm^3
• 极化性: 35.75169 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 3.52
• LOG S: -4.49
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5