2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 408574
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c12c(n(nc1)CCO)CN(C2)Cc1nc(oc1)c1ccccc1
• Canonical SMILES: OCCn1ncc2c1CN(C2)Cc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H18N4O2/c22-7-6-21-16-11-20(9-14(16)8-18-21)10-15-12-23-17(19-15)13-4-2-1-3-5-13/h1-5,8,12,22H,6-7,9-11H2
• InChIKey: RULCCKHDTSTNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl}ethanol
• 别名: 2-[5-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.394823
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0026675
• LogD (pH = 7.4): 1.0949231
• Log P: 1.0962358
• 摩尔折射率: 108.1299 cm^3
• 极化性: 33.520382 Å^3
• 极化表面积: 67.32 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: 5
• 质子供体: 1
• Log P: 0.33
• LOG S: -0.74
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5