3-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-5-phenyl-1,2-oxazole

• ChemBase编号: 504297
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(noc(c1)c1ccccc1)C(=O)N1Cc2c([nH]nc2CCC(C)C)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)c1noc(c1)c1ccccc1)C
• InChI: InChI=1S/C21H24N4O2/c1-14(2)8-9-17-16-13-25(11-10-18(16)23-22-17)21(26)19-12-20(27-24-19)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3,(H,22,23)
• InChIKey: GMXGFBYZVUQTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.450098
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3561842
• LogD (pH = 7.4): 3.3567607
• Log P: 3.3567681
• 摩尔折射率: 105.58 cm^3
• 极化性: 40.427975 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.09
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5