3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 401062
• 分子式: C19H17F3N4O2
• 平均质量: 390.3590896
• 单一同位素质量: 390.13036046
• SMILES: c1(C(=O)NCc2c(Oc3cc(C(F)(F)F)ccc3)nccc2)c(n[nH]c1)CC
• Canonical SMILES: CCc1n[nH]cc1C(=O)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2/c1-2-16-15(11-25-26-16)17(27)24-10-12-5-4-8-23-18(12)28-14-7-3-6-13(9-14)19(20,21)22/h3-9,11H,2,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: HWGOWKLKRSHFHD-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-4-carboxamide
• IUPAC传统名: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide
• 别名: 3-ethyl-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.643787
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6628182
• LogD (pH = 7.4): 3.6627975
• Log P: 3.6630461
• 摩尔折射率: 97.9226 cm^3
• 极化性: 35.56969 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: 2.62
• LOG S: -4.28
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 6