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

• ChemBase编号: 318129
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)OC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H28N4O3/c1-31-20-9-7-19(8-10-20)16-27-12-11-22-21(17-27)23(26-28(22)13-14-29)24(30)25-15-18-5-3-2-4-6-18/h2-10,29H,11-17H2,1H3,(H,25,30)
• InChIKey: REUCCSNQNVASTO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.014602
• Log P: 2.1350305
• 摩尔折射率: 132.3854 cm^3
• 极化性: 45.82384 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7169888

Provided by Chembridge

• Log P: 2.39
• LOG S: -4.3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2