N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

• ChemBase编号: 327125
• 分子式: C23H22FN5O2
• 平均质量: 419.4514832
• 单一同位素质量: 419.17575319
• SMILES: n1(c(c(cn1)C(NC(=O)CCc1nc(no1)c1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1cccc(c1)F)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C23H22FN5O2/c1-15(20-14-25-29(16(20)2)19-10-6-9-18(24)13-19)26-21(30)11-12-22-27-23(28-31-22)17-7-4-3-5-8-17/h3-10,13-15H,11-12H2,1-2H3,(H,26,30)
• InChIKey: LODMJOCVBGJTHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.494076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0299296
• LogD (pH = 7.4): 4.030022
• Log P: 4.0300236
• 摩尔折射率: 126.8973 cm^3
• 极化性: 44.218834 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.19
• LOG S: -6.61
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7