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

• ChemBase编号: 588739
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1Oc2c(CC1)cccc2)c1oncc1
• Canonical SMILES: O=C(C1CCc2c(O1)cccc2)N1CCc2c(C1)c(n[nH]2)c1ccno1
• InChI: InChI=1S/C19H18N4O3/c24-19(17-6-5-12-3-1-2-4-15(12)25-17)23-10-8-14-13(11-23)18(22-21-14)16-7-9-20-26-16/h1-4,7,9,17H,5-6,8,10-11H2,(H,21,22)
• InChIKey: NQSVILGSAKXRRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• IUPAC传统名: 5-[5-(3,4-dihydro-2H-1-benzopyran-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-1,2-oxazole
• 别名: 5-(3,4-dihydro-2H-chromen-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: 10.079791
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7078341
• LogD (pH = 7.4): 1.7069637
• Log P: 1.7078483
• 摩尔折射率: 95.5585 cm^3
• 极化性: 37.000877 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: 1.66
• LOG S: -3.17
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 2