N-(2-propoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 784346
• 分子式: C10H14F3N3O2
• 平均质量: 265.2322696
• 单一同位素质量: 265.10381136
• SMILES: c1(cc([nH]n1)C(=O)NCCOCCC)C(F)(F)F
• Canonical SMILES: CCCOCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C10H14F3N3O2/c1-2-4-18-5-3-14-9(17)7-6-8(16-15-7)10(11,12)13/h6H,2-5H2,1H3,(H,14,17)(H,15,16)
• InChIKey: QEQVHZYQLPLGCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-propoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-propoxyethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-propoxyethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.367303
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.367226
• LogD (pH = 7.4): 1.3244752
• Log P: 1.367801
• 摩尔折射率: 59.5158 cm^3
• 极化性: 21.28943 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.96
• LOG S: -1.96
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 7