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

• ChemBase编号: 479810
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c12c(nc([nH]2)c2c(OC(CC)C)cccc2)n(nc1C(C)C)C
• Canonical SMILES: CCC(Oc1ccccc1c1[nH]c2c(n1)n(nc2C(C)C)C)C
• InChI: InChI=1S/C18H24N4O/c1-6-12(4)23-14-10-8-7-9-13(14)17-19-16-15(11(2)3)21-22(5)18(16)20-17/h7-12H,6H2,1-5H3,(H,19,20)
• InChIKey: NSWATXGDWLFCLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.828569
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2191706
• LogD (pH = 7.4): 4.2221403
• Log P: 4.236274
• 摩尔折射率: 113.1231 cm^3
• 极化性: 36.32101 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 4.53
• LOG S: -5.35
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5