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

• ChemBase编号: 818057
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(c3c(c4c(ccc(c4)C)C)n[nH]c3)CC(=O)N2)c(nn1CCC)C
• Canonical SMILES: CCCn1nc(c2c1NC(=O)CC2c1c[nH]nc1c1cc(C)ccc1C)C
• InChI: InChI=1S/C21H25N5O/c1-5-8-26-21-19(14(4)25-26)16(10-18(27)23-21)17-11-22-24-20(17)15-9-12(2)6-7-13(15)3/h6-7,9,11,16H,5,8,10H2,1-4H3,(H,22,24)(H,23,27)
• InChIKey: DTHZRPGUZJHEKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.230401
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.8288205
• LogD (pH = 7.4): 3.8293881
• Log P: 3.829396
• 摩尔折射率: 119.3843 cm^3
• 极化性: 41.21326 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.07
• LOG S: -4.47
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4