5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole

• ChemBase编号: 711703
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(n[nH]c2CCN(C(=O)C2ON=C(C2)C(C)C)C1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)C1ON=C(C1)C(C)C
• InChI: InChI=1S/C19H22N4O2/c1-12(2)16-10-17(25-22-16)19(24)23-9-8-15-14(11-23)18(21-20-15)13-6-4-3-5-7-13/h3-7,12,17H,8-11H2,1-2H3,(H,20,21)
• InChIKey: YKSGPDJQFBLYCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-3-(propan-2-yl)-4,5-dihydro-1,2-oxazole
• IUPAC传统名: 3-isopropyl-5-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-4,5-dihydro-1,2-oxazole
• 别名: 5-[(3-isopropyl-4,5-dihydro-5-isoxazolyl)carbonyl]-3-phenyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.044242
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7916622
• LogD (pH = 7.4): 2.7987628
• Log P: 2.7988544
• 摩尔折射率: 95.6477 cm^3
• 极化性: 37.66333 Å^3
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -3.85
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 2