N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 453918
• 分子式: C11H12F3N5O
• 平均质量: 287.2410896
• 单一同位素质量: 287.09939469
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(CCn1cncc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)CCn1cncc1
• InChI: InChI=1S/C11H12F3N5O/c1-18(4-5-19-3-2-15-7-19)10(20)8-6-9(17-16-8)11(12,13)14/h2-3,6-7H,4-5H2,1H3,(H,16,17)
• InChIKey: LOVRJSMNVUSWAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-N-methyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.353793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.1337251
• LogD (pH = 7.4): 0.55289173
• Log P: 0.48928115
• 摩尔折射率: 66.0369 cm^3
• 极化性: 23.291239 Å^3
• 极化表面积: 66.81 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: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -3.27
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 4