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

• ChemBase编号: 497931
• 分子式: C25H30N4O3
• 平均质量: 434.5307
• 单一同位素质量: 434.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OCC)ccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OCC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H30N4O3/c1-2-32-21-10-6-9-20(15-21)17-28-12-11-23-22(18-28)24(27-29(23)13-14-30)25(31)26-16-19-7-4-3-5-8-19/h3-10,15,30H,2,11-14,16-18H2,1H3,(H,26,31)
• InChIKey: YBHNKBDPVZIJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0714875
• LogD (pH = 7.4): 2.3708227
• Log P: 2.4918385
• 摩尔折射率: 137.134 cm^3
• 极化性: 47.664608 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.9
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7