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

• ChemBase编号: 748544
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1(c(n(nc1C)CC)C)Cn1c(c(nc1)c1ccccc1)CCSC
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)Cc1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H26N4S/c1-5-24-16(3)18(15(2)22-24)13-23-14-21-20(19(23)11-12-25-4)17-9-7-6-8-10-17/h6-10,14H,5,11-13H2,1-4H3
• InChIKey: YYTPOTVOTIAUOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-[2-(methylsulfanyl)ethyl]-4-phenylimidazole
• 别名: 1-ethyl-3,5-dimethyl-4-({5-[2-(methylthio)ethyl]-4-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): 3.2348201
• LogD (pH = 7.4): 3.7833354
• Log P: 3.80259
• 摩尔折射率: 118.9179 cm^3
• 极化性: 41.926243 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.52
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 7