N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 685507
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1nc(ccc1)C)Cc1ccccc1
• Canonical SMILES: Cc1cccc(n1)CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C19H17F3N4O/c1-13-6-5-9-15(23-13)12-26(11-14-7-3-2-4-8-14)18(27)16-10-17(25-24-16)19(20,21)22/h2-10H,11-12H2,1H3,(H,24,25)
• InChIKey: XLHZVEYDUMXZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-benzyl-N-[(6-methylpyridin-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.327772
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.117633
• LogD (pH = 7.4): 3.1548142
• Log P: 3.203238
• 摩尔折射率: 95.234 cm^3
• 极化性: 34.78427 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.26
• LOG S: -2.56
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6