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

• ChemBase编号: 388589
• 分子式: C15H20ClN5O
• 平均质量: 321.8052
• 单一同位素质量: 321.13563797
• SMILES: c12c(nn(c2C)CCC)NC(=O)CC1c1c(n(nc1C)C)Cl
• Canonical SMILES: CCCn1nc2c(c1C)C(CC(=O)N2)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C15H20ClN5O/c1-5-6-21-9(3)13-10(7-11(22)17-15(13)19-21)12-8(2)18-20(4)14(12)16/h10H,5-7H2,1-4H3,(H,17,19,22)
• InChIKey: NQQKDOYNMSSGLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.504442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.91664
• LogD (pH = 7.4): 1.9169005
• Log P: 1.9169368
• 摩尔折射率: 110.7695 cm^3
• 极化性: 32.220154 Å^3
• 极化表面积: 64.74 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: 1
• Log P: 1.74
• LOG S: -3.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 3