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

• ChemBase编号: 483017
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: c12nc([nH]c1cnn2C)c1cc(c(cc1C)OC)C(C)C
• Canonical SMILES: COc1cc(C)c(cc1C(C)C)c1[nH]c2c(n1)n(nc2)C
• InChI: InChI=1S/C16H20N4O/c1-9(2)11-7-12(10(3)6-14(11)21-5)15-18-13-8-17-20(4)16(13)19-15/h6-9H,1-5H3,(H,18,19)
• InChIKey: ZIZKTXUPRKTVAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.39775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.286601
• LogD (pH = 7.4): 3.3196046
• Log P: 3.3239064
• 摩尔折射率: 104.8708 cm^3
• 极化性: 32.546833 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: 3.75
• LOG S: -4.48
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3