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

• ChemBase编号: 423813
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)OC)OCC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(c(c1)OCC)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-3-34-24-15-20(9-10-23(24)33-2)17-29-12-11-22-21(18-29)25(28-30(22)13-14-31)26(32)27-16-19-7-5-4-6-8-19/h4-10,15,31H,3,11-14,16-18H2,1-2H3,(H,27,32)
• InChIKey: NKMRJTJATIXPER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(3-ethoxy-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-ethoxy-4-methoxyphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(3-ethoxy-4-methoxybenzyl)-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1643733
• LogD (pH = 7.4): 2.2643957
• Log P: 2.3341672
• 摩尔折射率: 143.5972 cm^3
• 极化性: 50.1888 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.66
• LOG S: -4.9
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7