N-(2-methoxyethyl)-1-methyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 364796
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(C(=O)c1cc(nn1C)C(F)(F)F)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H20F3N3O2/c1-12-4-6-13(7-5-12)11-23(8-9-25-3)16(24)14-10-15(17(18,19)20)21-22(14)2/h4-7,10H,8-9,11H2,1-3H3
• InChIKey: RETYSGHZMPUSRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-1-methyl-N-[(4-methylphenyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-2-methyl-N-[(4-methylphenyl)methyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-1-methyl-N-(4-methylbenzyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.073717
• LogD (pH = 7.4): 3.073717
• Log P: 3.073717
• 摩尔折射率: 100.0097 cm^3
• 极化性: 32.30425 Å^3
• 极化表面积: 47.36 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: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.41
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7