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

• ChemBase编号: 737555
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: c12c(cnn1C1CCN(CC1)C)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: CN1CCC(CC1)n1ncc2c1NC(=O)CC2CCn1nc(cc1C)C
• InChI: InChI=1S/C19H28N6O/c1-13-10-14(2)24(22-13)9-4-15-11-18(26)21-19-17(15)12-20-25(19)16-5-7-23(3)8-6-16/h10,12,15-16H,4-9,11H2,1-3H3,(H,21,26)
• InChIKey: LWGOIDWMFNXOLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.282997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4116633
• LogD (pH = 7.4): -0.69886714
• Log P: 0.6060996
• 摩尔折射率: 125.3133 cm^3
• 极化性: 38.433475 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.34
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 4