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

• ChemBase编号: 776060
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c12c([nH]c(n1)c1c(c(OC)ccc1)OC)c(nn2C1CCCC1)C
• Canonical SMILES: COc1c(OC)cccc1c1[nH]c2c(n1)n(nc2C)C1CCCC1
• InChI: InChI=1S/C18H22N4O2/c1-11-15-18(22(21-11)12-7-4-5-8-12)20-17(19-15)13-9-6-10-14(23-2)16(13)24-3/h6,9-10,12H,4-5,7-8H2,1-3H3,(H,19,20)
• InChIKey: CFGROLPOCKFUFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.812075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8790562
• LogD (pH = 7.4): 2.879246
• Log P: 2.8938766
• 摩尔折射率: 113.1067 cm^3
• 极化性: 36.25434 Å^3
• 极化表面积: 64.96 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: 4
• 质子供体: 1
• Log P: 3.43
• LOG S: -4.51
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 4