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

• ChemBase编号: 493324
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1cccc(c1)O)Cc1cccc(c1)OC
• InChI: InChI=1S/C24H28N4O3/c1-3-25-24(30)23-21-16-27(14-17-6-4-8-19(29)12-17)11-10-22(21)28(26-23)15-18-7-5-9-20(13-18)31-2/h4-9,12-13,29H,3,10-11,14-16H2,1-2H3,(H,25,30)
• InChIKey: DXBKTPLWHNWHRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.417166
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6893723
• LogD (pH = 7.4): 2.8011017
• Log P: 2.878375
• 摩尔折射率: 132.8226 cm^3
• 极化性: 45.80925 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: 2.75
• LOG S: -4.71
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 5