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

• ChemBase编号: 596874
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: c12c(NC(=O)CC1c1n(ccn1)CCOC)n(nc2)CC
• Canonical SMILES: COCCn1ccnc1C1CC(=O)Nc2c1cnn2CC
• InChI: InChI=1S/C14H19N5O2/c1-3-19-14-11(9-16-19)10(8-12(20)17-14)13-15-4-5-18(13)6-7-21-2/h4-5,9-10H,3,6-8H2,1-2H3,(H,17,20)
• InChIKey: JGVVFVGGKWLKJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 1-ethyl-4-[1-(2-methoxyethyl)imidazol-2-yl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 1-ethyl-4-[1-(2-methoxyethyl)-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: 13.2395525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6195651
• LogD (pH = 7.4): -0.031577993
• Log P: -0.008790818
• 摩尔折射率: 90.0811 cm^3
• 极化性: 29.322742 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.03
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 5