1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 360619
• 分子式: C26H26N4O3
• 平均质量: 442.50964
• 单一同位素质量: 442.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)C#Cc1ccccc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C#Cc1ccccc1)CC
• InChI: InChI=1S/C26H26N4O3/c1-3-30-23-15-16-29(24(31)14-11-19-7-5-4-6-8-19)18-22(23)25(28-30)26(32)27-17-20-9-12-21(33-2)13-10-20/h4-10,12-13H,3,15-18H2,1-2H3,(H,27,32)
• InChIKey: RCDQWFIVWWHIRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(3-phenylprop-2-ynoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-(3-phenyl-2-propynoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0599105
• LogD (pH = 7.4): 3.059911
• Log P: 3.0599113
• 摩尔折射率: 136.3049 cm^3
• 极化性: 47.544262 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -7.18
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5