2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 775369
• 分子式: C21H27ClFN5O2
• 平均质量: 435.9227832
• 单一同位素质量: 435.18373103
• SMILES: C(C(=O)N(Cc1cn(nc1)C)C(C)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)Cc1cnn(c1)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C21H27ClFN5O2/c1-14(2)28(13-16-10-25-26(3)11-16)20(29)9-19-21(30)24-6-7-27(19)12-15-4-5-17(22)18(23)8-15/h4-5,8,10-11,14,19H,6-7,9,12-13H2,1-3H3,(H,24,30)
• InChIKey: XRQZEOICAFKSCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-isopropyl-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -2.83
• 极化表面积: 70.47 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 12.745866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7547098
• LogD (pH = 7.4): 1.8758653
• Log P: 1.877659
• 摩尔折射率: 125.2847 cm^3
• 极化性: 43.581356 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7