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

• ChemBase编号: 557423
• 分子式: C26H28N4O4
• 平均质量: 460.52492
• 单一同位素质量: 460.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1Oc2c(C1)cccc2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C1Cc2c(O1)cccc2)CC
• InChI: InChI=1S/C26H28N4O4/c1-3-30-21-12-13-29(26(32)23-14-18-6-4-5-7-22(18)34-23)16-20(21)24(28-30)25(31)27-15-17-8-10-19(33-2)11-9-17/h4-11,23H,3,12-16H2,1-2H3,(H,27,31)
• InChIKey: DSLLGCYHWRHSEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-2-carbonyl)-1-ethyl-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,3-dihydro-1-benzofuran-2-ylcarbonyl)-1-ethyl-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: 13.980889
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4531093
• LogD (pH = 7.4): 2.45311
• Log P: 2.45311
• 摩尔折射率: 139.5173 cm^3
• 极化性: 48.610607 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -5.45
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 4