3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 513862
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c1([nH]nc(c1)CC)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: CCc1n[nH]c(c1)C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-2-14-10-16(26-25-14)17(27)24-11-12-5-4-8-23-18(12)28-15-7-3-6-13(9-15)19(20,21)22/h3-10H,2,11H2,1H3,(H,24,27)(H,25,26)
• InChIKey: COYRXYBBFJEBAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.809213
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5828283
• LogD (pH = 7.4): 3.5813968
• Log P: 3.5830472
• 摩尔折射率: 97.8001 cm^3
• 极化性: 35.57098 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.67
• LOG S: -3.47
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6