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

• ChemBase编号: 454199
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)OC)O)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(c(c1)O)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N4O4/c1-32-22-8-7-18(13-21(22)30)15-27-10-9-20-19(16-27)23(26-28(20)11-12-29)24(31)25-14-17-5-3-2-4-6-17/h2-8,13,29-30H,9-12,14-16H2,1H3,(H,25,31)
• InChIKey: IIWAWCJEBZHPDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(3-hydroxy-4-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-(3-hydroxy-4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.851914
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.89802784
• LogD (pH = 7.4): 1.7902242
• Log P: 1.8314651
• 摩尔折射率: 134.3663 cm^3
• 极化性: 46.440144 Å^3
• 极化表面积: 99.85 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: 3
• Log P: 1.66
• LOG S: -4.08
• 极化表面积: 99.85 Å^2
• 可自由旋转的化学键: 7