5-cyclobutanecarbonyl-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 403965
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C1CCC1
• InChI: InChI=1S/C23H23N3O/c27-23(19-7-4-8-19)26-14-13-21-20(15-26)22(25-24-21)18-11-9-17(10-12-18)16-5-2-1-3-6-16/h1-3,5-6,9-12,19H,4,7-8,13-15H2,(H,24,25)
• InChIKey: FPNWJPBCLXZPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutanecarbonyl-3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-cyclobutanecarbonyl-3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(4-biphenylyl)-5-(cyclobutylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.064813
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0814824
• LogD (pH = 7.4): 4.081574
• Log P: 4.081575
• 摩尔折射率: 107.7574 cm^3
• 极化性: 43.6147 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.41
• LOG S: -5.65
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3