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

• ChemBase编号: 577777
• 分子式: C18H19F2N5O2
• 平均质量: 375.3725664
• 单一同位素质量: 375.15068131
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1nc(c2c(F)cccc2F)on1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1noc(n1)c1c(F)cccc1F)C(C)C
• InChI: InChI=1S/C18H19F2N5O2/c1-4-25-14(8-13(23-25)10(2)3)17(26)21-9-15-22-18(27-24-15)16-11(19)6-5-7-12(16)20/h5-8,10H,4,9H2,1-3H3,(H,21,26)
• InChIKey: JZPHWQPDRATVFK-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-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-2-ethyl-5-isopropylpyrazole-3-carboxamide
• 别名: N-{[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl}-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.995486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3028305
• LogD (pH = 7.4): 3.3029003
• Log P: 3.3029015
• 摩尔折射率: 117.6293 cm^3
• 极化性: 35.33378 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: 1.66
• LOG S: -3.35
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6