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

• ChemBase编号: 577352
• 分子式: C21H20N6O2
• 平均质量: 388.4225
• 单一同位素质量: 388.16477391
• SMILES: c12c(C(c3cc4nnn(c4cc3)C)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1ccc2c(c1)nnn2C
• InChI: InChI=1S/C21H20N6O2/c1-26-18-8-7-13(9-17(18)24-25-26)15-10-20(28)23-21-16(15)11-22-27(21)12-14-5-3-4-6-19(14)29-2/h3-9,11,15H,10,12H2,1-2H3,(H,23,28)
• InChIKey: KKDVLTQUHGXATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.228389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4730566
• LogD (pH = 7.4): 2.473106
• Log P: 2.4731073
• 摩尔折射率: 131.2781 cm^3
• 极化性: 41.792564 Å^3
• 极化表面积: 86.86 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.53
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4