1-{5-cyclopropanecarbonyl-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}piperidine-4-carboxylic acid

• ChemBase编号: 55889
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: C1CN(Cc2c1n(nc2C(=O)N1CCC(CC1)C(=O)O)C)C(=O)C1CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)c1nn(c2c1CN(CC2)C(=O)C1CC1)C
• InChI: InChI=1S/C18H24N4O4/c1-20-14-6-9-22(16(23)11-2-3-11)10-13(14)15(19-20)17(24)21-7-4-12(5-8-21)18(25)26/h11-12H,2-10H2,1H3,(H,25,26)
• InChIKey: JQDQADZRDNSNDI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD12028281
• PubChem SID: 162060652
• PubChem CID: 25220656

理论计算性质

• Acid pKa: 3.6138487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0447762
• LogD (pH = 7.4): -3.5008636
• Log P: -0.16266523
• 摩尔折射率: 105.3537 cm^3
• 极化性: 35.331966 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 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