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

• ChemBase编号: 394327
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c12c(C(c3oc(c4nc5c(n4C)cccc5)cc3)CC(=O)N1)c(n[nH]2)C
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1ccc(o1)c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H17N5O2/c1-10-17-11(9-16(25)21-18(17)23-22-10)14-7-8-15(26-14)19-20-12-5-3-4-6-13(12)24(19)2/h3-8,11H,9H2,1-2H3,(H2,21,22,23,25)
• InChIKey: SIIOHUYDTNOYAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.954864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8904628
• LogD (pH = 7.4): 1.8991617
• Log P: 1.8992857
• 摩尔折射率: 107.6159 cm^3
• 极化性: 37.701744 Å^3
• 极化表面积: 88.74 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: 2.93
• LOG S: -4.23
• 极化表面积: 88.74 Å^2
• 可自由旋转的化学键: 2