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

• ChemBase编号: 426141
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cn1nc2c(c1)cccc2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)Cn1cc2c(n1)cccc2)CC
• InChI: InChI=1S/C26H28N6O3/c1-3-32-23-12-13-30(24(33)17-31-15-19-6-4-5-7-22(19)28-31)16-21(23)25(29-32)26(34)27-14-18-8-10-20(35-2)11-9-18/h4-11,15H,3,12-14,16-17H2,1-2H3,(H,27,34)
• InChIKey: ILQPCNNARRIIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(2H-indazol-2-yl)acetyl]-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-[2-(indazol-2-yl)acetyl]-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-5-(2H-indazol-2-ylacetyl)-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: 13.990333
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1621077
• LogD (pH = 7.4): 2.1621232
• Log P: 2.1621237
• 摩尔折射率: 154.9808 cm^3
• 极化性: 51.125267 Å^3
• 极化表面积: 94.28 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: 7
• 质子供体: 1
• Log P: 2.34
• LOG S: -6.12
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 5