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

• ChemBase编号: 758916
• 分子式: C18H14N6O2
• 平均质量: 346.34276
• 单一同位素质量: 346.11782372
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2c1c2c(non2)ccc1
• Canonical SMILES: O=C1Nc2n(C)nc(c2C(C1)c1cccc2c1non2)c1cccnc1
• InChI: InChI=1S/C18H14N6O2/c1-24-18-15(16(21-24)10-4-3-7-19-9-10)12(8-14(25)20-18)11-5-2-6-13-17(11)23-26-22-13/h2-7,9,12H,8H2,1H3,(H,20,25)
• InChIKey: SIBALVQOPFSASF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.194022
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6026826
• LogD (pH = 7.4): 1.6197946
• Log P: 1.620019
• 摩尔折射率: 105.6703 cm^3
• 极化性: 37.17624 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.05
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 2