ethyl 1-benzyl-5-{[5-(hydroxymethyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 351427
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)CO)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(o1)CO)Cc1ccccc1
• InChI: InChI=1S/C22H25N3O4/c1-2-28-22(27)21-19-14-24(13-17-8-9-18(15-26)29-17)11-10-20(19)25(23-21)12-16-6-4-3-5-7-16/h3-9,26H,2,10-15H2,1H3
• InChIKey: KEQGZHMJNRQBEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-{[5-(hydroxymethyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-{[5-(hydroxymethyl)furan-2-yl]methyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-{[5-(hydroxymethyl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 13.726006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6919019
• LogD (pH = 7.4): 2.2661448
• Log P: 2.2816703
• 摩尔折射率: 121.513 cm^3
• 极化性: 41.7732 Å^3
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.39
• 极化表面积: 80.73 Å^2
• 可自由旋转的化学键: 6