3-chloro-6-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 674221
• 分子式: C10H8ClF3N4O
• 平均质量: 292.6449296
• 单一同位素质量: 292.03387324
• SMILES: c12n(nc(c1Cl)C(=O)NCC(F)(F)F)cc(cn2)C
• Canonical SMILES: O=C(c1nn2c(c1Cl)ncc(c2)C)NCC(F)(F)F
• InChI: InChI=1S/C10H8ClF3N4O/c1-5-2-15-8-6(11)7(17-18(8)3-5)9(19)16-4-10(12,13)14/h2-3H,4H2,1H3,(H,16,19)
• InChIKey: CZZCDEYVHYJSHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: 3-chloro-6-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: 3-chloro-6-methyl-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.087629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1857007
• LogD (pH = 7.4): 2.1856227
• Log P: 2.1857016
• 摩尔折射率: 72.6728 cm^3
• 极化性: 22.31152 Å^3
• 极化表面积: 59.29 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: 3
• 质子供体: 1
• Log P: 0.54
• LOG S: -1.8
• 极化表面积: 59.29 Å^2
• 可自由旋转的化学键: 3