5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 433391
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(OCC(=C)C)cccc2)C1)C(C)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N1CCc2c(C1)c(n[nH]2)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-13(2)12-25-18-8-6-5-7-15(18)20(24)23-10-9-17-16(11-23)19(14(3)4)22-21-17/h5-8,14H,1,9-12H2,2-4H3,(H,21,22)
• InChIKey: IERHHEDOJXYJOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-isopropyl-5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-isopropyl-5-{2-[(2-methylprop-2-en-1-yl)oxy]benzoyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.406942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.222429
• LogD (pH = 7.4): 3.2229095
• Log P: 3.2229156
• 摩尔折射率: 100.2281 cm^3
• 极化性: 37.597485 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.7
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5