3-tert-butyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 647608
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: c12c(c(nn1C)C(C)(C)C)C(CC(=O)N2)CCn1nc(cc1C)C
• Canonical SMILES: O=C1CC(CCn2nc(cc2C)C)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C18H27N5O/c1-11-9-12(2)23(20-11)8-7-13-10-14(24)19-17-15(13)16(18(3,4)5)21-22(17)6/h9,13H,7-8,10H2,1-6H3,(H,19,24)
• InChIKey: WUEZMLAEFKSWRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-tert-butyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-tert-butyl-4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-tert-butyl-4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 13.307383
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5068917
• LogD (pH = 7.4): 2.5101578
• Log P: 2.5102
• 摩尔折射率: 118.1561 cm^3
• 极化性: 35.710384 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.14
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4