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

• ChemBase编号: 414573
• 分子式: C23H31N5O4
• 平均质量: 441.52334
• 单一同位素质量: 441.2376045
• SMILES: c12c(nn(c1CCN(C2)C(=O)Cc1c(OC)cccc1)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCc2c(C1)c(nn2C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C23H31N5O4/c1-26-19-7-9-28(21(29)15-17-5-3-4-6-20(17)31-2)16-18(19)22(25-26)23(30)24-8-10-27-11-13-32-14-12-27/h3-6H,7-16H2,1-2H3,(H,24,30)
• InChIKey: JZWSQXZTLWFHDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-methoxyphenyl)acetyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-methoxyphenyl)acetyl]-1-methyl-N-[2-(morpholin-4-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2-methoxyphenyl)acetyl]-1-methyl-N-[2-(4-morpholinyl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.987345
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24366935
• LogD (pH = 7.4): 0.22660583
• Log P: 0.23756446
• 摩尔折射率: 132.9546 cm^3
• 极化性: 46.108162 Å^3
• 极化表面积: 88.93 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: 1.86
• LOG S: -3.23
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 6