N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 657275
• 分子式: C18H19F2N5O2
• 平均质量: 375.3725664
• 单一同位素质量: 375.15068131
• SMILES: c1(nc(no1)CNC(=O)CCc1c(n(nc1C)C)C)c1c(F)cccc1F
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCc1noc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C18H19F2N5O2/c1-10-12(11(2)25(3)23-10)7-8-16(26)21-9-15-22-18(27-24-15)17-13(19)5-4-6-14(17)20/h4-6H,7-9H2,1-3H3,(H,21,26)
• InChIKey: ANZJEPDDEUSNTF-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}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 11.828918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5425904
• LogD (pH = 7.4): 2.5450637
• Log P: 2.5451105
• 摩尔折射率: 117.6039 cm^3
• 极化性: 35.455345 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.89
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6