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

• ChemBase编号: 376416
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c12c(NC(=O)CC2c2ccc(n3ncnc3)cc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C16H15N7O2/c1-17-16(25)14-13-11(6-12(24)20-15(13)22-21-14)9-2-4-10(5-3-9)23-8-18-7-19-23/h2-5,7-8,11H,6H2,1H3,(H,17,25)(H2,20,21,22,24)
• InChIKey: YKLPEZATUDPVBD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.751022
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.18791416
• LogD (pH = 7.4): 0.035029415
• Log P: 0.19038247
• 摩尔折射率: 92.9091 cm^3
• 极化性: 33.648453 Å^3
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 3
• 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: -3.05
• 极化表面积: 117.59 Å^2
• 可自由旋转的化学键: 3