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

• ChemBase编号: 631981
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(c(nn1C)C(C)(C)C)C(CC(=O)N2)CCc1ccccc1
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)n(C)nc2C(C)(C)C
• InChI: InChI=1S/C19H25N3O/c1-19(2,3)17-16-14(11-10-13-8-6-5-7-9-13)12-15(23)20-18(16)22(4)21-17/h5-9,14H,10-12H2,1-4H3,(H,20,23)
• InChIKey: LTSMKQIPXMCLRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.307755
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.2743893
• LogD (pH = 7.4): 4.2746334
• Log P: 4.2746367
• 摩尔折射率: 104.4821 cm^3
• 极化性: 35.377304 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.59
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4