N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 348068
• 分子式: C16H15FN4O3S
• 平均质量: 362.3787032
• 单一同位素质量: 362.08488958
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H15FN4O3S/c1-11-8-19-15-14(9-20-21(15)10-11)16(22)18-6-7-25(23,24)13-4-2-12(17)3-5-13/h2-5,8-10H,6-7H2,1H3,(H,18,22)
• InChIKey: LTEXLRWPASDFNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.813133
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1776277
• LogD (pH = 7.4): 1.1776295
• Log P: 1.1776309
• 摩尔折射率: 100.6023 cm^3
• 极化性: 34.200916 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: 1.69
• LOG S: -3.29
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 5