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

• ChemBase编号: 398026
• 分子式: C16H18F3N3O3
• 平均质量: 357.3276296
• 单一同位素质量: 357.13002611
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1ccc(cc1)OC)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H18F3N3O3/c1-24-8-7-22(10-11-3-5-12(25-2)6-4-11)15(23)13-9-14(21-20-13)16(17,18)19/h3-6,9H,7-8,10H2,1-2H3,(H,20,21)
• InChIKey: UVQIQMRDOBJUSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.332205
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2783253
• LogD (pH = 7.4): 2.2321756
• Log P: 2.2789485
• 摩尔折射率: 86.2157 cm^3
• 极化性: 31.386778 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.1
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 8