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

• ChemBase编号: 582892
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c12c(c(nn1CCCC)C)C(c1c(ccc(c1)C)C)CC(=O)N2
• Canonical SMILES: CCCCn1nc(c2c1NC(=O)CC2c1cc(C)ccc1C)C
• InChI: InChI=1S/C19H25N3O/c1-5-6-9-22-19-18(14(4)21-22)16(11-17(23)20-19)15-10-12(2)7-8-13(15)3/h7-8,10,16H,5-6,9,11H2,1-4H3,(H,20,23)
• InChIKey: ATVGIKSTQJNQNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.252413
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9362545
• LogD (pH = 7.4): 3.9366987
• Log P: 3.9367049
• 摩尔折射率: 105.5337 cm^3
• 极化性: 35.296463 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: 3.95
• LOG S: -4.84
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4