5-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole

• ChemBase编号: 837963
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1oncc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccno1)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C18H16N4O3/c23-18(16-9-11-3-1-2-4-14(11)24-16)22-8-6-13-12(10-22)17(21-20-13)15-5-7-19-25-15/h1-5,7,16H,6,8-10H2,(H,20,21)
• InChIKey: PRLOSWMQSXVNOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-[5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-3-isoxazol-5-yl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.07979
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2632654
• LogD (pH = 7.4): 1.2623949
• Log P: 1.2632797
• 摩尔折射率: 90.9575 cm^3
• 极化性: 35.16203 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.59
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2