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

• ChemBase编号: 474735
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(noc(c1)C(C)C)C(=O)N1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C13H16N4O2/c1-8(2)12-5-11(16-19-12)13(18)17-4-3-10-9(7-17)6-14-15-10/h5-6,8H,3-4,7H2,1-2H3,(H,14,15)
• InChIKey: ASRMXNGSUFZCKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975734
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8684459
• LogD (pH = 7.4): 0.86853355
• Log P: 0.86853576
• 摩尔折射率: 71.7426 cm^3
• 极化性: 25.85534 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 0.64
• LOG S: -3.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 1