1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole

• ChemBase编号: 669765
• 分子式: C20H25N5OS
• 平均质量: 383.5104
• 单一同位素质量: 383.17798145
• SMILES: c12c([nH]nc1CCSC)CCN(C2)Cc1n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)Cc1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C20H25N5OS/c1-26-16-5-3-15(4-6-16)25-11-9-21-20(25)14-24-10-7-18-17(13-24)19(23-22-18)8-12-27-2/h3-6,9,11H,7-8,10,12-14H2,1-2H3,(H,22,23)
• InChIKey: DTFYDYZVDIEOFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 1-(4-methoxyphenyl)-2-({3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)imidazole
• 别名: 5-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.720059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2782391
• LogD (pH = 7.4): 2.4581833
• Log P: 2.542661
• 摩尔折射率: 121.6095 cm^3
• 极化性: 42.91592 Å^3
• 极化表面积: 58.97 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: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -2.78
• 极化表面积: 58.97 Å^2
• 可自由旋转的化学键: 7