4-(2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}acetyl)piperazin-2-one

• ChemBase编号: 717815
• 分子式: C17H26ClN5O3
• 平均质量: 383.87304
• 单一同位素质量: 383.1724174
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(CC(=O)N2CC(=O)NCC2)COCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCOCC1CC(=O)N1CCNC(=O)C1)Cl)C
• InChI: InChI=1S/C17H26ClN5O3/c1-3-14-13(17(18)21(2)20-14)9-22-6-7-26-11-12(22)8-16(25)23-5-4-19-15(24)10-23/h12H,3-11H2,1-2H3,(H,19,24)
• InChIKey: YXBHYIRWYKJKNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]morpholin-3-yl}acetyl)piperazin-2-one
• IUPAC传统名: 4-(2-{4-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]morpholin-3-yl}acetyl)piperazin-2-one
• 别名: 4-({4-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3-morpholinyl}acetyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.537674
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.213582
• LogD (pH = 7.4): -0.60402733
• Log P: -0.586672
• 摩尔折射率: 109.5072 cm^3
• 极化性: 37.945312 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.35
• LOG S: -2.16
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5