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

• ChemBase编号: 560876
• 分子式: C24H21N3O2
• 平均质量: 383.44244
• 单一同位素质量: 383.16337693
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cocc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1cocc1)N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21N3O2/c28-24(19-12-14-29-16-19)27-13-11-21-20(15-27)23(26-25-21)22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,12,14,16,22H,11,13,15H2,(H,25,26)
• InChIKey: CMFJXIJCFGBYRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.055949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.8136964
• LogD (pH = 7.4): 3.8138275
• Log P: 3.8138292
• 摩尔折射率: 113.0236 cm^3
• 极化性: 42.162678 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.4
• LOG S: -5.43
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 4