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

• ChemBase编号: 321690
• 分子式: C19H23ClFN5O2
• 平均质量: 407.8696232
• 单一同位素质量: 407.1524309
• SMILES: C(C1N(Cc2c(cc(cc2)F)Cl)CCNC1=O)C(=O)N(Cc1cn(nc1)C)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1cnn(c1)C)C)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C19H23ClFN5O2/c1-24(10-13-9-23-25(2)11-13)18(27)8-17-19(28)22-5-6-26(17)12-14-3-4-15(21)7-16(14)20/h3-4,7,9,11,17H,5-6,8,10,12H2,1-2H3,(H,22,28)
• InChIKey: XIXZJXBPBUMRMI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.612759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96480364
• LogD (pH = 7.4): 1.1021975
• Log P: 1.1042761
• 摩尔折射率: 116.1173 cm^3
• 极化性: 39.904243 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 1.98
• LOG S: -1.18
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6