1-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one

• ChemBase编号: 655976
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCOc1ccccc1)c1oncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccno1)CCOc1ccccc1
• InChI: InChI=1S/C18H18N4O3/c23-17(8-11-24-13-4-2-1-3-5-13)22-10-7-15-14(12-22)18(21-20-15)16-6-9-19-25-16/h1-6,9H,7-8,10-12H2,(H,20,21)
• InChIKey: HGISNONFEPUXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1,2-oxazol-5-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[3-(1,2-oxazol-5-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-phenoxypropan-1-one
• 别名: 3-isoxazol-5-yl-5-(3-phenoxypropanoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.079808
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2484334
• LogD (pH = 7.4): 1.2475629
• Log P: 1.2484475
• 摩尔折射率: 92.602 cm^3
• 极化性: 35.88959 Å^3
• 极化表面积: 84.25 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: 1.49
• LOG S: -2.94
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5