1-(cyclohexylmethyl)-5-(2,3,4-trimethoxyphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 459500
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: c12nc(c3c(c(c(cc3)OC)OC)OC)[nH]c1cnn2CC1CCCCC1
• Canonical SMILES: COc1c(OC)c(OC)ccc1c1[nH]c2c(n1)n(nc2)CC1CCCCC1
• InChI: InChI=1S/C20H26N4O3/c1-25-16-10-9-14(17(26-2)18(16)27-3)19-22-15-11-21-24(20(15)23-19)12-13-7-5-4-6-8-13/h9-11,13H,4-8,12H2,1-3H3,(H,22,23)
• InChIKey: LBXBRPQWPUHJTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.0195875
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.348337
• LogD (pH = 7.4): 3.3551824
• Log P: 3.3644166
• 摩尔折射率: 124.3102 cm^3
• 极化性: 40.693188 Å^3
• 极化表面积: 74.19 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.33
• 极化表面积: 74.19 Å^2