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

• ChemBase编号: 498296
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c12c(c(nn1c1ccc(cc1)C)C)C(c1n(cnc1)CC)CC(=O)N2
• Canonical SMILES: CCn1cncc1C1CC(=O)Nc2c1c(C)nn2c1ccc(cc1)C
• InChI: InChI=1S/C19H21N5O/c1-4-23-11-20-10-16(23)15-9-17(25)21-19-18(15)13(3)22-24(19)14-7-5-12(2)6-8-14/h5-8,10-11,15H,4,9H2,1-3H3,(H,21,25)
• InChIKey: IPSCPZQAYPXLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.947018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5717412
• LogD (pH = 7.4): 2.0234656
• Log P: 2.0614045
• 摩尔折射率: 98.6318 cm^3
• 极化性: 36.926888 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.55
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3