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

• ChemBase编号: 389478
• 分子式: C18H21F2N5O2
• 平均质量: 377.3884464
• 单一同位素质量: 377.16633138
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cn(nc1)C)Cc1c(c(F)ccc1)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1cnn(c1)C
• InChI: InChI=1S/C18H21F2N5O2/c1-24-10-12(9-23-24)8-22-16(26)7-15-18(27)21-5-6-25(15)11-13-3-2-4-14(19)17(13)20/h2-4,9-10,15H,5-8,11H2,1H3,(H,21,27)(H,22,26)
• InChIKey: GPUGKKXWJHUHCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.523708
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3034981
• LogD (pH = 7.4): 0.41757718
• Log P: 0.41925722
• 摩尔折射率: 106.6322 cm^3
• 极化性: 35.892128 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 1.15
• LOG S: -1.99
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6