4-chloro-N-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase编号: 81807
• 分子式: C18H13ClN4O4
• 平均质量: 384.77322
• 单一同位素质量: 384.0625326
• SMILES: N(C1(C(=O)c2c(cccc2)C1=O)O)C(=O)c1cnc2c(c1Cl)c(nn2C)C
• Canonical SMILES: O=C(c1cnc2c(c1Cl)c(C)nn2C)NC1(O)C(=O)c2c(C1=O)cccc2
• InChI: InChI=1S/C18H13ClN4O4/c1-8-12-13(19)11(7-20-16(12)23(2)22-8)17(26)21-18(27)14(24)9-5-3-4-6-10(9)15(18)25/h3-7,27H,1-2H3,(H,21,26)
• InChIKey: MAMUPOFKZJRZSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC传统名: 4-chloro-N-(2-hydroxy-1,3-dioxoinden-2-yl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• 别名: 4-chloro-N-(2-hydroxy-1,3-dioxo-2,3-dihydro-1H-inden-2-yl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

登记号

• MDL号: MFCD02682100
• PubChem SID: 162068926
• PubChem CID: 2777783

理论计算性质

• Acid pKa: 9.676551
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.349394
• LogD (pH = 7.4): 1.347253
• Log P: 1.3495433
• 摩尔折射率: 107.6395 cm^3
• 极化性: 36.57255 Å^3
• 极化表面积: 114.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true