2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

• ChemBase编号: 623479
• 分子式: C21H27F2N5O2
• 平均质量: 419.4681864
• 单一同位素质量: 419.21328157
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)CC1C(=O)NCCN1Cc1cccc(c1F)F)C
• InChI: InChI=1S/C21H27F2N5O2/c1-4-28-14(3)16(13(2)26-28)11-25-19(29)10-18-21(30)24-8-9-27(18)12-15-6-5-7-17(22)20(15)23/h5-7,18H,4,8-12H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: WPPHNWOYJNQLBC-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-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.675613
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9886497
• LogD (pH = 7.4): 1.1052845
• Log P: 1.1069967
• 摩尔折射率: 121.122 cm^3
• 极化性: 41.21796 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.13
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6