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

• ChemBase编号: 55890
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCCCC1)C)Cc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(cc1)C(=O)O)C)N1CCCCC1
• InChI: InChI=1S/C21H26N4O3/c1-23-18-9-12-24(13-15-5-7-16(8-6-15)21(27)28)14-17(18)19(22-23)20(26)25-10-3-2-4-11-25/h5-8H,2-4,9-14H2,1H3,(H,27,28)
• InChIKey: NGBKFVGYXMDZGZ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028300
• PubChem SID: 162060653
• PubChem CID: 25220675

理论计算性质

• Acid pKa: 3.7000232
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.60540396
• LogD (pH = 7.4): -0.9408965
• Log P: -0.6126399
• 摩尔折射率: 119.3122 cm^3
• 极化性: 40.23441 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false