3-(diphenylmethyl)-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 614205
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C1OCCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C1CCCO1
• InChI: InChI=1S/C24H25N3O2/c28-24(21-12-7-15-29-21)27-14-13-20-19(16-27)23(26-25-20)22(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-11,21-22H,7,12-16H2,(H,25,26)
• InChIKey: LJLNVMLDXBUACE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(diphenylmethyl)-5-(oxolane-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(diphenylmethyl)-5-(oxolane-2-carbonyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(diphenylmethyl)-5-(tetrahydro-2-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.056053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2629087
• LogD (pH = 7.4): 3.2630398
• Log P: 3.2630415
• 摩尔折射率: 113.5794 cm^3
• 极化性: 43.249847 Å^3
• 极化表面积: 58.22 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: 2.7
• LOG S: -4.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4