N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 403375
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: n12c(=O)c(C(=O)NC(c3nc4c([nH]3)cccc4)C)c[nH]c1cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)[nH]cc(c2=O)C(=O)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C17H16N6O2/c1-9-7-14-18-8-11(17(25)23(14)22-9)16(24)19-10(2)15-20-12-5-3-4-6-13(12)21-15/h3-8,10,18H,1-2H3,(H,19,24)(H,20,21)
• InChIKey: UCGHNGXJRUMBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-7-oxo-4H,7H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-7-oxo-4H-pyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.759456
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.78402054
• LogD (pH = 7.4): 0.8918152
• Log P: 0.89357525
• 摩尔折射率: 91.5556 cm^3
• 极化性: 35.28882 Å^3
• 极化表面积: 104.7 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: 3
• Log P: 0.19
• LOG S: -3.12
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 3