N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(propan-2-yl)acetamide

• ChemBase编号: 442730
• 分子式: C22H28F3N5O2
• 平均质量: 451.4852296
• 单一同位素质量: 451.21950982
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1cnn(c1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H28F3N5O2/c1-15(2)30(14-17-11-27-28(3)12-17)20(31)10-19-21(32)26-7-8-29(19)13-16-5-4-6-18(9-16)22(23,24)25/h4-6,9,11-12,15,19H,7-8,10,13-14H2,1-3H3,(H,26,32)
• InChIKey: IQSWTFPYQSOSHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• 别名: N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.590619
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7580466
• LogD (pH = 7.4): 2.0044856
• Log P: 2.008761
• 摩尔折射率: 126.2372 cm^3
• 极化性: 43.04345 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.25
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6