N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

• ChemBase编号: 360287
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(C(F)(F)F)ccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1cccc(c1)C(F)(F)F)Cc1cnn(c1)C
• InChI: InChI=1S/C16H18F3N3O2/c1-21-10-12(9-20-21)11-22(6-7-24-2)15(23)13-4-3-5-14(8-13)16(17,18)19/h3-5,8-10H,6-7,11H2,1-2H3
• InChIKey: BUUDPRIIUJSQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide
• 别名: N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.254364
• LogD (pH = 7.4): 2.2544434
• Log P: 2.2544444
• 摩尔折射率: 95.463 cm^3
• 极化性: 30.547464 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: 2.09
• LOG S: -3.47
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6