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

• ChemBase编号: 864198
• 分子式: C16H15N5O2
• 平均质量: 309.3226
• 单一同位素质量: 309.12257475
• SMILES: c12c(NC(=O)CC1c1n(c3ccc(cc3)OC)ccn1)n[nH]c2
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H15N5O2/c1-23-11-4-2-10(3-5-11)21-7-6-17-16(21)12-8-14(22)19-15-13(12)9-18-20-15/h2-7,9,12H,8H2,1H3,(H2,18,19,20,22)
• InChIKey: MCAPUWLUTGMEQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.499589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1382023
• LogD (pH = 7.4): 1.5525593
• Log P: 1.5631543
• 摩尔折射率: 96.6933 cm^3
• 极化性: 32.32876 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.55
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3