4-chloro-N-(4-chlorophenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase编号: 82479
• 分子式: C15H12Cl2N4O
• 平均质量: 335.18798
• 单一同位素质量: 334.03881638
• SMILES: n1c(c2c(ncc(c2Cl)C(=O)Nc2ccc(cc2)Cl)n1C)C
• Canonical SMILES: Clc1ccc(cc1)NC(=O)c1cnc2c(c1Cl)c(C)nn2C
• InChI: InChI=1S/C15H12Cl2N4O/c1-8-12-13(17)11(7-18-14(12)21(2)20-8)15(22)19-10-5-3-9(16)4-6-10/h3-7H,1-2H3,(H,19,22)
• InChIKey: SIIKMNBSDJOZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-(4-chlorophenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC传统名: 4-chloro-N-(4-chlorophenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
• 别名: N5-(4-chlorophenyl)-4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

登记号

• MDL号: MFCD00123123
• PubChem SID: 162069598
• PubChem CID: 2778627

理论计算性质

• Acid pKa: 11.140936
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0009954
• LogD (pH = 7.4): 3.0010412
• Log P: 3.0011177
• 摩尔折射率: 98.8194 cm^3
• 极化性: 33.024975 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true