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

• ChemBase编号: 638851
• 分子式: C18H22N4S
• 平均质量: 326.45908
• 单一同位素质量: 326.15651772
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c2c(SC)cccc2)ncc1
• Canonical SMILES: CSc1ccccc1c1nccn1Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C18H22N4S/c1-5-22-14(3)16(13(2)20-22)12-21-11-10-19-18(21)15-8-6-7-9-17(15)23-4/h6-11H,5,12H2,1-4H3
• InChIKey: YXTQOPACHZLQNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.076243
• LogD (pH = 7.4): 3.557412
• Log P: 3.571512
• 摩尔折射率: 119.7758 cm^3
• 极化性: 37.60111 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: 3.36
• LOG S: -4.45
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5