3-({3-tert-butyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 556142
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c12c(c(nn1C)C(C)(C)C)C(Cn1c(=O)oc3c1cccc3)CC(=O)N2
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C19H22N4O3/c1-19(2,3)16-15-11(9-14(24)20-17(15)22(4)21-16)10-23-12-7-5-6-8-13(12)26-18(23)25/h5-8,11H,9-10H2,1-4H3,(H,20,24)
• InChIKey: JHJZCWJYNGPLHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-tert-butyl-1-methyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 3-({3-tert-butyl-1-methyl-6-oxo-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-1,3-benzoxazol-2-one
• 别名: 3-tert-butyl-1-methyl-4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.296574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6069968
• LogD (pH = 7.4): 2.6072369
• Log P: 2.6072404
• 摩尔折射率: 108.1556 cm^3
• 极化性: 36.619553 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 1.93
• LOG S: -3.43
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 3