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

• ChemBase编号: 777817
• 分子式: C11H10F3N5O
• 平均质量: 285.2252096
• 单一同位素质量: 285.08374463
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C11H10F3N5O/c1-6-3-16-7(4-15-6)5-17-10(20)8-2-9(19-18-8)11(12,13)14/h2-4H,5H2,1H3,(H,17,20)(H,18,19)
• InChIKey: MMEQSWOECNJAGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.362752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.036820345
• LogD (pH = 7.4): -0.0063425237
• Log P: 0.03741642
• 摩尔折射率: 63.5678 cm^3
• 极化性: 22.785591 Å^3
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.53
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4