N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 851863
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1ccncc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccncc1
• InChI: InChI=1S/C15H17F3N4O2/c1-21-12(9-13(20-21)15(16,17)18)14(23)22(7-8-24-2)10-11-3-5-19-6-4-11/h3-6,9H,7-8,10H2,1-2H3
• InChIKey: HGXSNTRCJYDUKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-(pyridin-4-ylmethyl)-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(pyridin-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.233023
• LogD (pH = 7.4): 1.3410039
• Log P: 1.3426234
• 摩尔折射率: 92.8116 cm^3
• 极化性: 29.747137 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: -0.05
• LOG S: -1.66
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7