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

• ChemBase编号: 719944
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3)CC2)cc(no1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)c1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16(20-7-6-13-12(10-20)9-17-18-13)15-8-14(19-22-15)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,17,18)
• InChIKey: COMROQHCIBHHLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.6435375
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6871752
• LogD (pH = 7.4): 1.6872286
• Log P: 1.6872295
• 摩尔折射率: 82.0453 cm^3
• 极化性: 31.298414 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: -0.31
• LOG S: -2.38
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2