1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-5-[2-(methylsulfanyl)ethyl]-4-phenyl-1H-imidazole

• ChemBase编号: 842887
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: n1c(c(n(c1)Cc1n[nH]c(c1)COC)CCSC)c1ccccc1
• Canonical SMILES: CSCCc1n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC
• InChI: InChI=1S/C18H22N4OS/c1-23-12-16-10-15(20-21-16)11-22-13-19-18(17(22)8-9-24-2)14-6-4-3-5-7-14/h3-7,10,13H,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: OFQMSTFZGSNOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.099109
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3082151
• LogD (pH = 7.4): 2.8496513
• Log P: 2.8684242
• 摩尔折射率: 100.1345 cm^3
• 极化性: 39.140984 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.4
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8