4-(3,5-dimethyl-1H-indol-2-yl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 318285
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c12c(C(c3[nH]c4c(c3C)cc(cc4)C)CC(=O)N2)cnn1Cc1ccncc1
• Canonical SMILES: O=C1CC(c2[nH]c3c(c2C)cc(cc3)C)c2c(N1)n(nc2)Cc1ccncc1
• InChI: InChI=1S/C22H21N5O/c1-13-3-4-19-16(9-13)14(2)21(25-19)17-10-20(28)26-22-18(17)11-24-27(22)12-15-5-7-23-8-6-15/h3-9,11,17,25H,10,12H2,1-2H3,(H,26,28)
• InChIKey: CJHAGNAIUMIUIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.217952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7645893
• LogD (pH = 7.4): 2.9263973
• Log P: 2.929046
• 摩尔折射率: 120.5653 cm^3
• 极化性: 41.91167 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -2.82
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3