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

• ChemBase编号: 691233
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: c12c(NC(=O)CC1c1nc3c(n1C(C)C)cccc3)[nH]nc2c1ncccc1
• Canonical SMILES: O=C1Nc2[nH]nc(c2C(C1)c1nc2c(n1C(C)C)cccc2)c1ccccn1
• InChI: InChI=1S/C21H20N6O/c1-12(2)27-16-9-4-3-7-14(16)23-21(27)13-11-17(28)24-20-18(13)19(25-26-20)15-8-5-6-10-22-15/h3-10,12-13H,11H2,1-2H3,(H2,24,25,26,28)
• InChIKey: UXNVTGVSBQQVDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.580502
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8210347
• LogD (pH = 7.4): 2.9083192
• Log P: 2.9370654
• 摩尔折射率: 106.4314 cm^3
• 极化性: 42.563816 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 2.81
• LOG S: -4.32
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3