N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 620208
• 分子式: C16H15F2N5O2
• 平均质量: 347.3194064
• 单一同位素质量: 347.11938119
• SMILES: c1(nc(no1)CNC(=O)c1c(n(nc1)CC)C)c1c(F)cccc1F
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C16H15F2N5O2/c1-3-23-9(2)10(7-20-23)15(24)19-8-13-21-16(25-22-13)14-11(17)5-4-6-12(14)18/h4-7H,3,8H2,1-2H3,(H,19,24)
• InChIKey: GYNRZJGZXXHFCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-ethyl-5-methylpyrazole-4-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-ethyl-5-methyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.353015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.197395
• LogD (pH = 7.4): 2.1974385
• Log P: 2.1974397
• 摩尔折射率: 109.1086 cm^3
• 极化性: 31.694965 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.71
• LOG S: -3.19
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5