N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 421231
• 分子式: C13H11F3N4O3S
• 平均质量: 360.3116496
• 单一同位素质量: 360.05039589
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)NC1CS(=O)(=O)C=C1
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)NC1C=CS(=O)(=O)C1)C(F)(F)F
• InChI: InChI=1S/C13H11F3N4O3S/c1-7-4-10(13(14,15)16)20-11(18-7)9(5-17-20)12(21)19-8-2-3-24(22,23)6-8/h2-5,8H,6H2,1H3,(H,19,21)
• InChIKey: FCEBNXFGOHNKJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-5-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.882705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24724606
• LogD (pH = 7.4): -0.24724416
• Log P: -0.24724287
• 摩尔折射率: 88.6525 cm^3
• 极化性: 29.051357 Å^3
• 极化表面积: 93.43 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: 5
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.43
• 极化表面积: 93.43 Å^2
• 可自由旋转的化学键: 3