4-{1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole

• ChemBase编号: 673679
• 分子式: C19H15N5O2
• 平均质量: 345.3547
• 单一同位素质量: 345.12257475
• SMILES: c12nc(c3nc(oc3)c3ccccc3)[nH]c1cnn2Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)Cn1ncc2c1nc([nH]2)c1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H15N5O2/c1-12-7-8-14(26-12)10-24-18-15(9-20-24)21-17(23-18)16-11-25-19(22-16)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,21,23)
• InChIKey: BEYHEVWHWBWIIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole
• IUPAC传统名: 4-{1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}-2-phenyl-1,3-oxazole
• 别名: 1-[(5-methyl-2-furyl)methyl]-5-(2-phenyl-1,3-oxazol-4-yl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.847724
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0566473
• LogD (pH = 7.4): 2.9460196
• Log P: 3.05994
• 摩尔折射率: 126.7678 cm^3
• 极化性: 37.313946 Å^3
• 极化表面积: 85.67 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: 5
• 质子供体: 1
• Log P: 4.01
• LOG S: -5.14
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 4