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

• ChemBase编号: 507881
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2c1cc2nnn(c2cc1)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1ccc2c(c1)nnn2C)c1ccccc1
• InChI: InChI=1S/C19H16N6O/c1-25-15-8-7-12(9-14(15)21-24-25)13-10-16(26)20-19-17(13)18(22-23-19)11-5-3-2-4-6-11/h2-9,13H,10H2,1H3,(H2,20,22,23,26)
• InChIKey: GETRVJSTJJOTRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.299428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8550055
• LogD (pH = 7.4): 2.8549697
• Log P: 2.8550224
• 摩尔折射率: 111.0602 cm^3
• 极化性: 38.877796 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: 2.75
• LOG S: -4.06
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 2