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

• ChemBase编号: 478293
• 分子式: C14H14F3N3O3
• 平均质量: 329.2744696
• 单一同位素质量: 329.09872598
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O3/c1-22-9-4-3-8(11(5-9)23-2)7-18-13(21)10-6-12(20-19-10)14(15,16)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: RLVQQTTXBAMGPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.364165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9439976
• LogD (pH = 7.4): 1.9009528
• Log P: 1.9445767
• 摩尔折射率: 76.7387 cm^3
• 极化性: 27.763344 Å^3
• 极化表面积: 76.24 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: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -3.04
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 6