3-tert-butyl-1-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 851271
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1nc(n2c1cccc2)C
• Canonical SMILES: O=C1CC(c2c(N1)n(C)nc2C(C)(C)C)c1nc(n2c1cccc2)C
• InChI: InChI=1S/C19H23N5O/c1-11-20-16(13-8-6-7-9-24(11)13)12-10-14(25)21-18-15(12)17(19(2,3)4)22-23(18)5/h6-9,12H,10H2,1-5H3,(H,21,25)
• InChIKey: NPVDSLVCJHHQKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-1-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-1-methyl-4-{3-methylimidazo[1,5-a]pyridin-1-yl}-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-1-methyl-4-(3-methylimidazo[1,5-a]pyridin-1-yl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.247434
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60173947
• LogD (pH = 7.4): 1.5520281
• Log P: 2.0766072
• 摩尔折射率: 109.6016 cm^3
• 极化性: 37.156467 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.43
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2