N,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 543092
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c12n(c(C(F)(F)F)cc(n2)C)ncc1C(=O)N(C/C=C/c1ccccc1)C
• Canonical SMILES: Cc1cc(n2c(n1)c(cn2)C(=O)N(C/C=C/c1ccccc1)C)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-13-11-16(19(20,21)22)26-17(24-13)15(12-23-26)18(27)25(2)10-6-9-14-7-4-3-5-8-14/h3-9,11-12H,10H2,1-2H3/b9-6+
• InChIKey: VWCZYXQQLJTBEK-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N,5-dimethyl-N-[(2E)-3-phenylprop-2-en-1-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2145705
• LogD (pH = 7.4): 3.2145736
• Log P: 3.2145736
• 摩尔折射率: 108.0193 cm^3
• 极化性: 34.855026 Å^3
• 极化表面积: 50.5 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.94
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 5