N,1-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 618730
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N(Cc1c(OCC(C)C)cccc1)C
• Canonical SMILES: CC(COc1ccccc1CN(C(=O)c1cc(nn1C)C(F)(F)F)C)C
• InChI: InChI=1S/C18H22F3N3O2/c1-12(2)11-26-15-8-6-5-7-13(15)10-23(3)17(25)14-9-16(18(19,20)21)22-24(14)4/h5-9,12H,10-11H2,1-4H3
• InChIKey: OFCVSIOORIZWKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2-dimethyl-N-{[2-(2-methylpropoxy)phenyl]methyl}-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-(2-isobutoxybenzyl)-N,1-dimethyl-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): 3.6939032
• LogD (pH = 7.4): 3.6939032
• Log P: 3.6939032
• 摩尔折射率: 104.1324 cm^3
• 极化性: 34.175926 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: 2.74
• LOG S: -4.23
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7