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

• ChemBase编号: 778579
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c12c([nH]c(n1)c1c(c(c(cc1C)OC)OC)OC)c(nn2C(CC)C)C
• Canonical SMILES: CCC(n1nc(c2c1nc([nH]2)c1c(C)cc(c(c1OC)OC)OC)C)C
• InChI: InChI=1S/C19H26N4O3/c1-8-11(3)23-19-15(12(4)22-23)20-18(21-19)14-10(2)9-13(24-5)16(25-6)17(14)26-7/h9,11H,8H2,1-7H3,(H,20,21)
• InChIKey: JOPYXZHFRYOTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.906499
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1744404
• LogD (pH = 7.4): 3.1789527
• Log P: 3.1908302
• 摩尔折射率: 121.8893 cm^3
• 极化性: 39.422695 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.5
• LOG S: -4.81
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6