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

• ChemBase编号: 820232
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1oc(cc1)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(o1)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-16-7-8-18(29-16)14-25-10-9-20-19(15-25)21(24-26(20)11-12-27)22(28)23-13-17-5-3-2-4-6-17/h2-8,27H,9-15H2,1H3,(H,23,28)
• InChIKey: MINUZTMSSRXNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-[(5-methylfuran-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-methylfuran-2-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-[(5-methyl-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: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.21013293
• LogD (pH = 7.4): 1.4500469
• Log P: 1.5525097
• 摩尔折射率: 123.4628 cm^3
• 极化性: 41.94712 Å^3
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.15
• LOG S: -4.36
• 极化表面积: 83.53 Å^2
• 可自由旋转的化学键: 7