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

• ChemBase编号: 784843
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: c12c(cnn1CC1CC1)C(CC(=O)N2)c1cnccc1
• Canonical SMILES: O=C1CC(c2cccnc2)c2c(N1)n(nc2)CC1CC1
• InChI: InChI=1S/C15H16N4O/c20-14-6-12(11-2-1-5-16-7-11)13-8-17-19(15(13)18-14)9-10-3-4-10/h1-2,5,7-8,10,12H,3-4,6,9H2,(H,18,20)
• InChIKey: NRNHFLNRZROIDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.260403
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93652326
• LogD (pH = 7.4): 1.0163515
• Log P: 1.0174978
• 摩尔折射率: 86.7713 cm^3
• 极化性: 28.384138 Å^3
• 极化表面积: 59.81 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: 0.85
• LOG S: -0.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 3