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

• ChemBase编号: 786355
• 分子式: C25H26N4O3
• 平均质量: 430.49894
• 单一同位素质量: 430.20049071
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)Cc1cc(OC)ccc1)C(=O)NC1CC1
• Canonical SMILES: COc1cccc(c1)Cn1nc(c2c1CCN(C2)C(=O)c1ccccc1)C(=O)NC1CC1
• InChI: InChI=1S/C25H26N4O3/c1-32-20-9-5-6-17(14-20)15-29-22-12-13-28(25(31)18-7-3-2-4-8-18)16-21(22)23(27-29)24(30)26-19-10-11-19/h2-9,14,19H,10-13,15-16H2,1H3,(H,26,30)
• InChIKey: DBQWFVOSHGJPLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzoyl-N-cyclopropyl-1-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-N-cyclopropyl-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: 14.09732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.647292
• LogD (pH = 7.4): 2.6472926
• Log P: 2.6472926
• 摩尔折射率: 133.6334 cm^3
• 极化性: 45.869606 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 2.29
• LOG S: -6.09
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5