1-(4-methoxyphenyl)-3-methyl-5-[2-(methylsulfanyl)ethyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 858649
• 分子式: C15H18N4OS
• 平均质量: 302.39462
• 单一同位素质量: 302.12013222
• SMILES: c12c(c(nn1c1ccc(cc1)OC)C)[nH]c(n2)CCSC
• Canonical SMILES: CSCCc1[nH]c2c(n1)n(nc2C)c1ccc(cc1)OC
• InChI: InChI=1S/C15H18N4OS/c1-10-14-15(17-13(16-14)8-9-21-3)19(18-10)11-4-6-12(20-2)7-5-11/h4-7H,8-9H2,1-3H3,(H,16,17)
• InChIKey: SKGKBSSJIUADPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(methylsulfanyl)ethyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(methylsulfanyl)ethyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(4-methoxyphenyl)-3-methyl-5-[2-(methylthio)ethyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.039998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3788037
• LogD (pH = 7.4): 2.5083737
• Log P: 2.5112424
• 摩尔折射率: 86.1089 cm^3
• 极化性: 33.840134 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.09
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8