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

• ChemBase编号: 788801
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(c(n(nc1C)C)Oc1ccc(Cl)cc1)C1c2c(NC(=O)C1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1c(C)nn(c1Oc1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H16ClN5O2/c1-9-15(12-7-14(24)20-16-13(12)8-19-21-16)17(23(2)22-9)25-11-5-3-10(18)4-6-11/h3-6,8,12H,7H2,1-2H3,(H2,19,20,21,24)
• InChIKey: FCDXVVTZYVWBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-chlorophenoxy)-1,3-dimethyl-1H-pyrazol-4-yl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-(4-chlorophenoxy)-1,3-dimethyl-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: 11.508808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5883393
• LogD (pH = 7.4): 2.588897
• Log P: 2.5889366
• 摩尔折射率: 106.6242 cm^3
• 极化性: 35.302235 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.25
• LOG S: -3.73
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3