1-[(2-chlorophenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 488512
• 分子式: C19H19ClN4O2
• 平均质量: 370.83276
• 单一同位素质量: 370.11965355
• SMILES: c12c(C(c3cc(no3)C(C)C)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(c2onc(c2)C(C)C)c2c(N1)n(nc2)Cc1ccccc1Cl
• InChI: InChI=1S/C19H19ClN4O2/c1-11(2)16-8-17(26-23-16)13-7-18(25)22-19-14(13)9-21-24(19)10-12-5-3-4-6-15(12)20/h3-6,8-9,11,13H,7,10H2,1-2H3,(H,22,25)
• InChIKey: DTTLLUVQYSGLSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-4-[3-(propan-2-yl)-1,2-oxazol-5-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-4-(3-isopropyl-1,2-oxazol-5-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-(2-chlorobenzyl)-4-(3-isopropylisoxazol-5-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.210719
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3645477
• LogD (pH = 7.4): 3.3645947
• Log P: 3.364596
• 摩尔折射率: 111.593 cm^3
• 极化性: 37.410213 Å^3
• 极化表面积: 72.95 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: 2.8
• LOG S: -4.3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4