1-cyclopentyl-4-(1-ethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 525231
• 分子式: C16H21N5O
• 平均质量: 299.37084
• 单一同位素质量: 299.17461032
• SMILES: c12c(C(c3cn(nc3)CC)CC(=O)N2)cnn1C1CCCC1
• Canonical SMILES: CCn1ncc(c1)C1CC(=O)Nc2c1cnn2C1CCCC1
• InChI: InChI=1S/C16H21N5O/c1-2-20-10-11(8-17-20)13-7-15(22)19-16-14(13)9-18-21(16)12-5-3-4-6-12/h8-10,12-13H,2-7H2,1H3,(H,19,22)
• InChIKey: ARFGPGYTZNHELY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-(1-ethyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-cyclopentyl-4-(1-ethylpyrazol-4-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-cyclopentyl-4-(1-ethyl-1H-pyrazol-4-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.237034
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5938301
• LogD (pH = 7.4): 1.5939606
• Log P: 1.5939629
• 摩尔折射率: 107.0514 cm^3
• 极化性: 31.544804 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.26
• LOG S: -2.46
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3