4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 438707
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12c(NC(=O)CC1c1cc(c(cc1C)C)Cn1ncnc1)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cc(Cn2cncn2)c(cc1C)C
• InChI: InChI=1S/C17H18N6O/c1-10-3-11(2)13(4-12(10)7-23-9-18-8-20-23)14-5-16(24)21-17-15(14)6-19-22-17/h3-4,6,8-9,14H,5,7H2,1-2H3,(H2,19,21,22,24)
• InChIKey: WRFHTOQWRONISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[2,4-dimethyl-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[2,4-dimethyl-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 11.509399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3285034
• LogD (pH = 7.4): 2.3287046
• Log P: 2.3287396
• 摩尔折射率: 105.6029 cm^3
• 极化性: 33.544056 Å^3
• 极化表面积: 88.49 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: 2.0
• LOG S: -3.26
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3