6-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 480968
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: n12c(=O)c(C(=O)N3C(C=CC3)CC)c[nH]c1cc(n2)C
• Canonical SMILES: CCC1C=CCN1C(=O)c1c[nH]c2n(c1=O)nc(c2)C
• InChI: InChI=1S/C14H16N4O2/c1-3-10-5-4-6-17(10)13(19)11-8-15-12-7-9(2)16-18(12)14(11)20/h4-5,7-8,10,15H,3,6H2,1-2H3
• InChIKey: LHPDMZFDGHGWCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2-ethyl-2,5-dihydro-1H-pyrrole-1-carbonyl)-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-(2-ethyl-2,5-dihydropyrrole-1-carbonyl)-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• 别名: 6-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.877828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7593756
• LogD (pH = 7.4): 0.75924015
• Log P: 0.7593775
• 摩尔折射率: 76.4007 cm^3
• 极化性: 27.80238 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.06
• LOG S: -2.44
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2