4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 353462
• 分子式: C18H18N6O3
• 平均质量: 366.37392
• 单一同位素质量: 366.14403847
• SMILES: c12c(NC(=O)CC2c2n(c3ccc(cc3)OC)ccn2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1nccn1c1ccc(cc1)OC
• InChI: InChI=1S/C18H18N6O3/c1-19-18(26)15-14-12(9-13(25)21-16(14)23-22-15)17-20-7-8-24(17)10-3-5-11(27-2)6-4-10/h3-8,12H,9H2,1-2H3,(H,19,26)(H2,21,22,23,25)
• InChIKey: CVARMLXJRHSQBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: 4-[1-(4-methoxyphenyl)imidazol-2-yl]-N-methyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: 4-[1-(4-methoxyphenyl)-1H-imidazol-2-yl]-N-methyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.725699
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.09256389
• LogD (pH = 7.4): 0.34769046
• Log P: 0.42321223
• 摩尔折射率: 109.2362 cm^3
• 极化性: 37.048656 Å^3
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.37
• LOG S: -2.19
• 极化表面积: 113.93 Å^2
• 可自由旋转的化学键: 4