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

• ChemBase编号: 851012
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12c(C(c3c(nc[nH]3)C)CC(=O)N2)cnn1Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)Cn1ncc2c1NC(=O)CC2c1[nH]cnc1C
• InChI: InChI=1S/C20H23N5O4/c1-11-17(22-10-21-11)13-7-16(26)24-20-14(13)8-23-25(20)9-12-5-6-15(27-2)19(29-4)18(12)28-3/h5-6,8,10,13H,7,9H2,1-4H3,(H,21,22)(H,24,26)
• InChIKey: JUVVAYZAJXOMDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.173827
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.22601849
• LogD (pH = 7.4): 0.50953096
• Log P: 0.5609999
• 摩尔折射率: 118.4892 cm^3
• 极化性: 40.267853 Å^3
• 极化表面积: 103.29 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: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.63
• 极化表面积: 103.29 Å^2
• 可自由旋转的化学键: 6