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

• ChemBase编号: 427803
• 分子式: C20H17N5O3
• 平均质量: 375.38068
• 单一同位素质量: 375.13313943
• SMILES: c12c(c(nn1C)c1ncccc1)C(Cn1c(=O)oc3c1cccc3)CC(=O)N2
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(C)nc2c1ccccn1
• InChI: InChI=1S/C20H17N5O3/c1-24-19-17(18(23-24)13-6-4-5-9-21-13)12(10-16(26)22-19)11-25-14-7-2-3-8-15(14)28-20(25)27/h2-9,12H,10-11H2,1H3,(H,22,26)
• InChIKey: VXYTYRXQDFETGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197081
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.877572
• LogD (pH = 7.4): 1.8775866
• Log P: 1.8775874
• 摩尔折射率: 112.097 cm^3
• 极化性: 39.369827 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.07
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 3