1-(propan-2-yl)-5-(2,3,4-trimethoxy-6-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 743864
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c12nc(c3c(c(c(cc3C)OC)OC)OC)[nH]c1cnn2C(C)C
• Canonical SMILES: COc1c(OC)c(OC)cc(c1c1[nH]c2c(n1)n(nc2)C(C)C)C
• InChI: InChI=1S/C17H22N4O3/c1-9(2)21-17-11(8-18-21)19-16(20-17)13-10(3)7-12(22-4)14(23-5)15(13)24-6/h7-9H,1-6H3,(H,19,20)
• InChIKey: RICRTFFCLNFCGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(propan-2-yl)-5-(2,3,4-trimethoxy-6-methylphenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-isopropyl-5-(2,3,4-trimethoxy-6-methylphenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-isopropyl-5-(2,3,4-trimethoxy-6-methylphenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.027194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.521448
• LogD (pH = 7.4): 2.5278661
• Log P: 2.5369377
• 摩尔折射率: 112.7738 cm^3
• 极化性: 35.821003 Å^3
• 极化表面积: 74.19 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: 5
• 质子供体: 1
• Log P: 2.71
• LOG S: -3.92
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 5