4-{[1-methyl-3-(phenylcarbamoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

• ChemBase编号: 55894
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: C1CN(Cc2c1n(nc2C(=O)Nc1ccccc1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)Nc1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-25-19-11-12-26(13-15-7-9-16(10-8-15)22(28)29)14-18(19)20(24-25)21(27)23-17-5-3-2-4-6-17/h2-10H,11-14H2,1H3,(H,23,27)(H,28,29)
• InChIKey: FHLPYIJCVKQPRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-methyl-3-(phenylcarbamoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• IUPAC传统名: 4-{[1-methyl-3-(phenylcarbamoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid
• 别名: 4-{[3-(Anilinocarbonyl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}benzoic acid

登记号

• MDL号: MFCD12028369
• PubChem SID: 162060657
• PubChem CID: 25220741

理论计算性质

• LogD (pH = 7.4): 0.010918869
• Log P: 0.32062677
• 摩尔折射率: 123.8319 cm^3
• 极化性: 41.518284 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.6930187
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.32808742

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false