4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 572468
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c12c(C(c3cc(no3)C(C)C)CC(=O)N2)cnn1Cc1sccc1
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)n(nc2)Cc1cccs1
• InChI: InChI=1S/C17H18N4O2S/c1-10(2)14-7-15(23-20-14)12-6-16(22)19-17-13(12)8-18-21(17)9-11-4-3-5-24-11/h3-5,7-8,10,12H,6,9H2,1-2H3,(H,19,22)
• InChIKey: VSYCEJZGGUVPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1-(thiophen-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-isopropyl-1,2-oxazol-5-yl)-1-(thiophen-2-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-isopropylisoxazol-5-yl)-1-(2-thienylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.205874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6733851
• LogD (pH = 7.4): 2.6734314
• Log P: 2.6734326
• 摩尔折射率: 103.6781 cm^3
• 极化性: 34.2106 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.57
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4