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

• ChemBase编号: 683788
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c12c(C(c3n(ccn3)C)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1ncc2c1NC(=O)CC2c1nccn1C
• InChI: InChI=1S/C18H19N5O2/c1-22-8-7-19-17(22)13-9-16(24)21-18-14(13)10-20-23(18)11-12-5-3-4-6-15(12)25-2/h3-8,10,13H,9,11H2,1-2H3,(H,21,24)
• InChIKey: OHPJHZOYEQQJFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203812
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6128046
• LogD (pH = 7.4): 1.222944
• Log P: 1.2481786
• 摩尔折射率: 105.3648 cm^3
• 极化性: 35.184162 Å^3
• 极化表面积: 73.97 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: 0.68
• LOG S: -2.24
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 4