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

• ChemBase编号: 584627
• 分子式: C18H18ClN5O
• 平均质量: 355.82142
• 单一同位素质量: 355.1199879
• SMILES: c12n(nc(c1C(c1c(c(n[nH]1)C)Cl)CC(=O)N2)C)c1c(C)cccc1
• Canonical SMILES: O=C1CC(c2[nH]nc(c2Cl)C)c2c(N1)n(nc2C)c1ccccc1C
• InChI: InChI=1S/C18H18ClN5O/c1-9-6-4-5-7-13(9)24-18-15(10(2)23-24)12(8-14(25)20-18)17-16(19)11(3)21-22-17/h4-7,12H,8H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: VPBLPTIWSKZEFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.896542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6386049
• LogD (pH = 7.4): 2.638983
• Log P: 2.6389892
• 摩尔折射率: 99.1154 cm^3
• 极化性: 36.99518 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.49
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 2