N-benzyl-1-(2-hydroxyethyl)-5-{[5-(methoxymethyl)furan-2-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 454041
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)COC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(o1)COC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H28N4O4/c1-30-16-19-8-7-18(31-19)14-26-10-9-21-20(15-26)22(25-27(21)11-12-28)23(29)24-13-17-5-3-2-4-6-17/h2-8,28H,9-16H2,1H3,(H,24,29)
• InChIKey: WVRYNLFHEUQFEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061022
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.03641925
• LogD (pH = 7.4): 1.0876442
• Log P: 1.1487262
• 摩尔折射率: 129.7577 cm^3
• 极化性: 44.56501 Å^3
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.43
• LOG S: -4.01
• 极化表面积: 92.76 Å^2
• 可自由旋转的化学键: 8