1-(difluoromethyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 489311
• 分子式: C16H14F2N4O2
• 平均质量: 332.3047664
• 单一同位素质量: 332.10848215
• SMILES: c1(n(ncc1)C(F)F)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1ccnn1C(F)F)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C16H14F2N4O2/c1-21(15(23)14-7-8-19-22(14)16(17)18)10-12-9-13(20-24-12)11-5-3-2-4-6-11/h2-9,16H,10H2,1H3
• InChIKey: XQXTWSOQVSMCKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5879493
• LogD (pH = 7.4): 2.5879529
• Log P: 2.587953
• 摩尔折射率: 94.4159 cm^3
• 极化性: 31.509846 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.87
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5