4-[4-(1H-1,2,4-triazol-1-yl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 659867
• 分子式: C14H12N6O
• 平均质量: 280.28468
• 单一同位素质量: 280.10725903
• SMILES: c12c(NC(=O)CC1c1ccc(n3ncnc3)cc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1ccc(cc1)n1cncn1
• InChI: InChI=1S/C14H12N6O/c21-13-5-11(12-6-16-19-14(12)18-13)9-1-3-10(4-2-9)20-8-15-7-17-20/h1-4,6-8,11H,5H2,(H2,16,18,19,21)
• InChIKey: GRWFUYFUOGNEJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.509428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2352706
• LogD (pH = 7.4): 1.2353488
• Log P: 1.2353823
• 摩尔折射率: 80.3662 cm^3
• 极化性: 28.923807 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.35
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2