3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 860863
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c([nH]c(n1)C1CCOCC1)c(nn2Cc1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)Cn1nc(c2c1nc([nH]2)C1CCOCC1)C
• InChI: InChI=1S/C18H22N4O/c1-12-4-3-5-14(10-12)11-22-18-16(13(2)21-22)19-17(20-18)15-6-8-23-9-7-15/h3-5,10,15H,6-9,11H2,1-2H3,(H,19,20)
• InChIKey: NFDLFNUQGSJIAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-methyl-1-[(3-methylphenyl)methyl]-5-(oxan-4-yl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-methyl-1-(3-methylbenzyl)-5-(tetrahydro-2H-pyran-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 10.040527
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4420867
• LogD (pH = 7.4): 2.608143
• Log P: 2.6117122
• 摩尔折射率: 101.5107 cm^3
• 极化性: 34.75805 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: 2.95
• LOG S: -3.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3