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

• ChemBase编号: 530709
• 分子式: C24H25N3O
• 平均质量: 371.4748
• 单一同位素质量: 371.19976244
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C1CCC1
• InChI: InChI=1S/C24H25N3O/c28-24(19-12-7-13-19)27-15-14-21-20(16-27)23(26-25-21)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,19,22H,7,12-16H2,(H,25,26)
• InChIKey: RZBRWVCTIINSMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056068
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.043641
• LogD (pH = 7.4): 4.043772
• Log P: 4.043774
• 摩尔折射率: 111.8399 cm^3
• 极化性: 42.571075 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -5.61
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4