4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 712881
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)C1c2c(n[nH]c2C2CCC2)NC(=O)C1
• Canonical SMILES: O=C1Nc2n[nH]c(c2C(C1)c1c(C)n(n(c1=O)c1ccccc1)C)C1CCC1
• InChI: InChI=1S/C21H23N5O2/c1-12-17(21(28)26(25(12)2)14-9-4-3-5-10-14)15-11-16(27)22-20-18(15)19(23-24-20)13-7-6-8-13/h3-5,9-10,13,15H,6-8,11H2,1-2H3,(H2,22,23,24,27)
• InChIKey: AXDQWLJMWOAGMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 4-{3-cyclobutyl-6-oxo-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• 别名: 3-cyclobutyl-4-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.508165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0318072
• LogD (pH = 7.4): 2.0318053
• Log P: 2.031838
• 摩尔折射率: 109.4492 cm^3
• 极化性: 39.85938 Å^3
• 极化表面积: 81.33 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: 0.79
• LOG S: -2.63
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 3