N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 523175
• 分子式: C14H11F3N6O2
• 平均质量: 352.2713496
• 单一同位素质量: 352.08955828
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1nc(no1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C14H11F3N6O2/c1-23(13(24)9-6-10(21-20-9)14(15,16)17)7-11-19-12(22-25-11)8-4-2-3-5-18-8/h2-6H,7H2,1H3,(H,20,21)
• InChIKey: ZNRVZKZQVMTXKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N-methyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.334784
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8909824
• LogD (pH = 7.4): 1.8452733
• Log P: 1.8915995
• 摩尔折射率: 91.5343 cm^3
• 极化性: 29.133066 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.2
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 5