N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 497587
• 分子式: C15H15ClF3N3O2
• 平均质量: 361.7467096
• 单一同位素质量: 361.08048908
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1c(ccc(c1)Cl)OCC)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1[nH]nc(c1)C(F)(F)F)C)Cl
• InChI: InChI=1S/C15H15ClF3N3O2/c1-3-24-12-5-4-10(16)6-9(12)8-22(2)14(23)11-7-13(21-20-11)15(17,18)19/h4-7H,3,8H2,1-2H3,(H,20,21)
• InChIKey: AAQKYFXQURTBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.338231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.286162
• LogD (pH = 7.4): 3.2406135
• Log P: 3.2867765
• 摩尔折射率: 84.7256 cm^3
• 极化性: 30.77723 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.14
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6