N-{2-[(pyridin-3-yl)amino]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 500794
• 分子式: C12H12F3N5O
• 平均质量: 299.2517896
• 单一同位素质量: 299.09939469
• SMILES: c1(cc([nH]n1)C(=O)NCCNc1cnccc1)C(F)(F)F
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCCNc1cccnc1
• InChI: InChI=1S/C12H12F3N5O/c13-12(14,15)10-6-9(19-20-10)11(21)18-5-4-17-8-2-1-3-16-7-8/h1-3,6-7,17H,4-5H2,(H,18,21)(H,19,20)
• InChIKey: KUZQBNJPMABQHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(pyridin-3-yl)amino]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(pyridin-3-ylamino)ethyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(pyridin-3-ylamino)ethyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.368885
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.31523976
• LogD (pH = 7.4): 0.54365355
• Log P: 0.5922727
• 摩尔折射率: 71.3256 cm^3
• 极化性: 24.817385 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: -0.7
• LOG S: -2.1
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6