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

• ChemBase编号: 660756
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(NC(=O)CC2c2nc(oc2C)c2ccccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1nc(oc1C)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-9-14(21-18(26-9)10-6-4-3-5-7-10)11-8-12(24)20-16-13(11)15(22-23-16)17(25)19-2/h3-7,11H,8H2,1-2H3,(H,19,25)(H2,20,22,23,24)
• InChIKey: ISDYHKGZEARANA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7363977
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0847313
• LogD (pH = 7.4): 0.927437
• Log P: 1.0871897
• 摩尔折射率: 105.9361 cm^3
• 极化性: 35.46694 Å^3
• 极化表面积: 112.91 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: 0.58
• LOG S: -2.26
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 3