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

• ChemBase编号: 411140
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: c12c(nn(c1CCN(C2)Cc1c(c(c(cc1)OC)C)OC)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(c(c1OC)C)OC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O4/c1-18-23(33-2)10-9-20(25(18)34-3)16-29-12-11-22-21(17-29)24(28-30(22)13-14-31)26(32)27-15-19-7-5-4-6-8-19/h4-10,31H,11-17H2,1-3H3,(H,27,32)
• InChIKey: IYYABNPUWJANKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(2,4-dimethoxy-3-methylphenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-(2,4-dimethoxy-3-methylbenzyl)-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): 1.3200749
• LogD (pH = 7.4): 2.4208634
• Log P: 2.4907806
• 摩尔折射率: 143.8898 cm^3
• 极化性: 50.113174 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.64
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7