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

• ChemBase编号: 787899
• 分子式: C17H13F3N4O3
• 平均质量: 378.3053296
• 单一同位素质量: 378.09397496
• SMILES: c1(cc(=O)[nH][nH]1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1[nH][nH]c(=O)c1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N4O3/c18-17(19,20)11-4-1-5-12(7-11)27-16-10(3-2-6-21-16)9-22-15(26)13-8-14(25)24-23-13/h1-8H,9H2,(H,22,26)(H2,23,24,25)
• InChIKey: PMTONXVXNPTMHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.9625144
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1498104
• LogD (pH = 7.4): 0.51662356
• Log P: 1.7169244
• 摩尔折射率: 100.6495 cm^3
• 极化性: 32.794155 Å^3
• 极化表面积: 92.35 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: 4
• 质子供体: 3
• Log P: 0.54
• LOG S: -2.42
• 极化表面积: 99.87 Å^2
• 可自由旋转的化学键: 5