5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one

• ChemBase编号: 567363
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12c(C3c4c(NC(=O)C3)cc3c(c4)cn[nH]3)cnn1c(cc(n2)C)C
• Canonical SMILES: O=C1Nc2cc3[nH]ncc3cc2C(C1)c1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C18H16N6O/c1-9-3-10(2)24-18(21-9)14(8-20-24)12-5-17(25)22-16-6-15-11(4-13(12)16)7-19-23-15/h3-4,6-8,12H,5H2,1-2H3,(H,19,23)(H,22,25)
• InChIKey: JPGVVJJXPDCMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,7H,8H-pyrido[3,2-f]indazol-7-one
• IUPAC传统名: 5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1H,5H,6H,8H-pyrido[3,2-f]indazol-7-one
• 别名: 5-(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-1,5,6,8-tetrahydro-7H-pyrazolo[4,3-g]quinolin-7-one

理论计算性质

JChem

• Acid pKa: 11.998098
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2711129
• LogD (pH = 7.4): 1.2711508
• Log P: 1.271162
• 摩尔折射率: 106.3014 cm^3
• 极化性: 35.801453 Å^3
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.88
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 1