N-[2-(ethanesulfonyl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 793279
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NCCS(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C12H16N4O3S/c1-3-20(18,19)7-6-13-12(17)10-8-14-11-4-5-15-16(11)9(10)2/h4-5,8H,3,6-7H2,1-2H3,(H,13,17)
• InChIKey: VFHASOFFHZDTCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.698739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8844983
• LogD (pH = 7.4): -0.8844607
• Log P: -0.88446
• 摩尔折射率: 85.6314 cm^3
• 极化性: 28.63095 Å^3
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -2.24
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5