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

• ChemBase编号: 55891
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C1CN(Cc2c1n(nc2C(=O)NCc1cccc(c1)C)C)C(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)N1CCc2c(C1)c(nn2C)C(=O)NCc1cccc(c1)C
• InChI: InChI=1S/C20H24N4O4/c1-13-4-3-5-14(10-13)11-21-20(28)19-15-12-24(17(25)6-7-18(26)27)9-8-16(15)23(2)22-19/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,28)(H,26,27)
• InChIKey: JQILLRBVNNXVIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-{[(3-methylphenyl)methyl]carbamoyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid
• IUPAC传统名: 4-(1-methyl-3-{[(3-methylphenyl)methyl]carbamoyl}-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid
• 别名: 4-(1-Methyl-3-{[(3-methylbenzyl)amino]carbonyl}-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-4-oxobutanoic acid

登记号

• MDL号: MFCD12028311
• PubChem SID: 162060654
• PubChem CID: 25220686

理论计算性质

• Acid pKa: 3.5611033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1094636
• LogD (pH = 7.4): -2.5327501
• Log P: 0.8235091
• 摩尔折射率: 115.223 cm^3
• 极化性: 38.87811 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 6
• 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