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

• ChemBase编号: 765711
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-23-5-6-24-11-4-2-3-10(7-11)9-19-14(22)12-8-13(21-20-12)15(16,17)18/h2-4,7-8H,5-6,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QAHRSFLGSCYKBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-methoxyethoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[3-(2-methoxyethoxy)phenyl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(2-methoxyethoxy)benzyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.364243
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0546935
• LogD (pH = 7.4): 2.011656
• Log P: 2.0552723
• 摩尔折射率: 81.319 cm^3
• 极化性: 29.580265 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 1.55
• LOG S: -3.03
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 8