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

• ChemBase编号: 436654
• 分子式: C25H24FN7O3
• 平均质量: 489.5015632
• 单一同位素质量: 489.19246588
• SMILES: c1(nonc1C)N1CCN(C(=O)c2ccc(n3ncc(c3)NC(=O)Cc3cc(F)ccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)F)Nc1cnn(c1)c1ccc(cc1)C(=O)N1CCN(CC1)c1nonc1C
• InChI: InChI=1S/C25H24FN7O3/c1-17-24(30-36-29-17)31-9-11-32(12-10-31)25(35)19-5-7-22(8-6-19)33-16-21(15-27-33)28-23(34)14-18-3-2-4-20(26)13-18/h2-8,13,15-16H,9-12,14H2,1H3,(H,28,34)
• InChIKey: ROOQPDUMLJLZCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.66505
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6247125
• LogD (pH = 7.4): 2.624699
• Log P: 2.6247215
• 摩尔折射率: 134.917 cm^3
• 极化性: 48.68353 Å^3
• 极化表面积: 109.39 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: 7
• 质子供体: 1
• Log P: 2.31
• LOG S: -7.21
• 极化表面积: 109.39 Å^2
• 可自由旋转的化学键: 6