5-(4-methoxy-2,3-dimethylphenyl)-3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 526492
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c12c([nH]c(n1)c1c(c(c(cc1)OC)C)C)c(nn2C(C)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)c1[nH]c2c(n1)n(nc2C)C(C)C
• InChI: InChI=1S/C17H22N4O/c1-9(2)21-17-15(12(5)20-21)18-16(19-17)13-7-8-14(22-6)11(4)10(13)3/h7-9H,1-6H3,(H,18,19)
• InChIKey: LKERXTVXHFUFFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.26589
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.460678
• LogD (pH = 7.4): 3.4914417
• Log P: 3.4970717
• 摩尔折射率: 109.4801 cm^3
• 极化性: 34.311615 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.28
• LOG S: -5.03
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3