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

• ChemBase编号: 710253
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c12c(n[nH]c2CCN(C(=O)c2noc(c2)C)C1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c1-11-9-15(20-23-11)17(22)21-8-7-14-13(10-21)16(19-18-14)12-5-3-2-4-6-12/h2-6,9H,7-8,10H2,1H3,(H,18,19)
• InChIKey: XAHZHACYDRRFAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.066689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0140233
• LogD (pH = 7.4): 2.014115
• Log P: 2.0141163
• 摩尔折射率: 87.5112 cm^3
• 极化性: 33.055664 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: 1.81
• LOG S: -4.36
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2