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

• ChemBase编号: 315270
• 分子式: C15H13F2N5O2
• 平均质量: 333.2928264
• 单一同位素质量: 333.10373112
• SMILES: c1(nn(cc1)C(F)F)C(=O)N(Cc1cc(no1)c1ccncc1)C
• Canonical SMILES: CN(C(=O)c1ccn(n1)C(F)F)Cc1onc(c1)c1ccncc1
• InChI: InChI=1S/C15H13F2N5O2/c1-21(14(23)12-4-7-22(19-12)15(16)17)9-11-8-13(20-24-11)10-2-5-18-6-3-10/h2-8,15H,9H2,1H3
• InChIKey: ABSPQOUIXDVDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8313359
• LogD (pH = 7.4): 1.836069
• Log P: 1.8361298
• 摩尔折射率: 92.0095 cm^3
• 极化性: 30.675238 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: -1.46
• LOG S: -1.69
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5