4-(5-tert-butyl-1H-pyrazol-3-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 786855
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c12c(NC(=O)CC2c2n[nH]c(c2)C(C)(C)C)[nH]nc1c1occc1
• Canonical SMILES: O=C1CC(c2n[nH]c(c2)C(C)(C)C)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C17H19N5O2/c1-17(2,3)12-8-10(19-20-12)9-7-13(23)18-16-14(9)15(21-22-16)11-5-4-6-24-11/h4-6,8-9H,7H2,1-3H3,(H,19,20)(H2,18,21,22,23)
• InChIKey: HPZNTRZEBPQMEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-3-(furan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-3-(furan-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(5-tert-butyl-1H-pyrazol-3-yl)-3-(2-furyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.478068
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.3231645
• LogD (pH = 7.4): 2.3198373
• Log P: 2.3233638
• 摩尔折射率: 90.7582 cm^3
• 极化性: 34.6469 Å^3
• 极化表面积: 99.6 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: 4
• 质子供体: 3
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3