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

• ChemBase编号: 661580
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c12c(n[nH]c1C1CCC1)NC(=O)CC2c1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1n[nH]c(c1)C(C)(C)C)C1CCC1
• InChI: InChI=1S/C17H23N5O/c1-17(2,3)12-8-11(19-20-12)10-7-13(23)18-16-14(10)15(21-22-16)9-5-4-6-9/h8-10H,4-7H2,1-3H3,(H,19,20)(H2,18,21,22,23)
• InChIKey: ATKUZUMSKXUXMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5020485
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.8029277
• LogD (pH = 7.4): 2.8030725
• Log P: 2.8031073
• 摩尔折射率: 91.6074 cm^3
• 极化性: 33.38345 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.47
• LOG S: -3.6
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 3