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

• ChemBase编号: 436414
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(NC(=O)CC1c1n(c3ccc(cc3)OC)ccn1)n(nc2)CCC(C)C
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C1CC(=O)Nc2c1cnn2CCC(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)8-10-26-21-18(13-23-26)17(12-19(27)24-21)20-22-9-11-25(20)15-4-6-16(28-3)7-5-15/h4-7,9,11,13-14,17H,8,10,12H2,1-3H3,(H,24,27)
• InChIKey: YLTCGFXTKXDNKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.237635
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3675926
• LogD (pH = 7.4): 2.7820187
• Log P: 2.792582
• 摩尔折射率: 129.2713 cm^3
• 极化性: 41.44696 Å^3
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.45
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6