N-(1-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

• ChemBase编号: 380439
• 分子式: C29H28FN5O2
• 平均质量: 497.5633232
• 单一同位素质量: 497.22270338
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CCN(c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H28FN5O2/c1-20-3-12-27(21(2)17-20)28(36)32-24-18-31-35(19-24)26-8-4-22(5-9-26)29(37)34-15-13-33(14-16-34)25-10-6-23(30)7-11-25/h3-12,17-19H,13-16H2,1-2H3,(H,32,36)
• InChIKey: VVTWEBOEFAEBFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.3557806
• LogD (pH = 7.4): 5.3567142
• Log P: 5.356726
• 摩尔折射率: 145.6724 cm^3
• 极化性: 53.399708 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.26
• LOG S: -9.28
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 5