5-(2,2-dimethyloxan-4-yl)-3-methyl-1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 864120
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c([nH]c(n1)C1CC(OCC1)(C)C)c(nn2C(CC)CC)C
• Canonical SMILES: CCC(n1nc(c2c1nc([nH]2)C1CCOC(C1)(C)C)C)CC
• InChI: InChI=1S/C17H28N4O/c1-6-13(7-2)21-16-14(11(3)20-21)18-15(19-16)12-8-9-22-17(4,5)10-12/h12-13H,6-10H2,1-5H3,(H,18,19)
• InChIKey: NGNZFFXGCLLDRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethyloxan-4-yl)-3-methyl-1-(pentan-3-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,2-dimethyloxan-4-yl)-3-methyl-1-(pentan-3-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1-(1-ethylpropyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.039039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.71856
• LogD (pH = 7.4): 2.885801
• Log P: 2.8893971
• 摩尔折射率: 99.1293 cm^3
• 极化性: 34.448875 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.61
• LOG S: -4.51
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4