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

• ChemBase编号: 674959
• 分子式: C17H20N4O
• 平均质量: 296.3669
• 单一同位素质量: 296.16371128
• SMILES: c12c([nH]c(n2)c2c(OC)cccc2)c(nn1C(C1CC1)C)C
• Canonical SMILES: COc1ccccc1c1[nH]c2c(n1)n(nc2C)C(C1CC1)C
• InChI: InChI=1S/C17H20N4O/c1-10-15-17(21(20-10)11(2)12-8-9-12)19-16(18-15)13-6-4-5-7-14(13)22-3/h4-7,11-12H,8-9H2,1-3H3,(H,18,19)
• InChIKey: VHMUAUVKPUREKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.875097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8777487
• LogD (pH = 7.4): 2.881264
• Log P: 2.8939984
• 摩尔折射率: 106.5911 cm^3
• 极化性: 33.742126 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.37
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 7