N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 381601
• 分子式: C14H15F3N4O2
• 平均质量: 328.2897096
• 单一同位素质量: 328.1147104
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1cnccc1)CCOC
• Canonical SMILES: COCCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C14H15F3N4O2/c1-23-6-5-21(9-10-3-2-4-18-8-10)13(22)11-7-12(20-19-11)14(15,16)17/h2-4,7-8H,5-6,9H2,1H3,(H,19,20)
• InChIKey: PIWYLRFWMSNKCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.33229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1460625
• LogD (pH = 7.4): 1.1711603
• Log P: 1.2189473
• 摩尔折射率: 77.5956 cm^3
• 极化性: 28.015516 Å^3
• 极化表面积: 71.11 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: 4
• 质子供体: 1
• Log P: 0.1
• LOG S: -1.69
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7