3-tert-butyl-4-(3-cyclohexyl-1H-pyrazol-4-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 535528
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c12c(n(nc1C(C)(C)C)C)NC(=O)CC2c1c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C1CC(c2c[nH]nc2C2CCCCC2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C20H29N5O/c1-20(2,3)18-16-13(10-15(26)22-19(16)25(4)24-18)14-11-21-23-17(14)12-8-6-5-7-9-12/h11-13H,5-10H2,1-4H3,(H,21,23)(H,22,26)
• InChIKey: ZLZYWGCISLMCCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.249501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9337375
• LogD (pH = 7.4): 3.934545
• Log P: 3.934556
• 摩尔折射率: 114.7612 cm^3
• 极化性: 38.817215 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.18
• LOG S: -4.51
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 3