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

• ChemBase编号: 598667
• 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)O)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CC
• InChI: InChI=1S/C24H28N4O3/c1-3-28-22-12-13-27(15-18-4-8-19(29)9-5-18)16-21(22)23(26-28)24(30)25-14-17-6-10-20(31-2)11-7-17/h4-11,29H,3,12-16H2,1-2H3,(H,25,30)
• InChIKey: MGBHYFYRLHYVFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.490553
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4476928
• LogD (pH = 7.4): 2.751132
• Log P: 2.878375
• 摩尔折射率: 132.8226 cm^3
• 极化性: 45.807877 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.95
• LOG S: -4.77
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5