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

• ChemBase编号: 859245
• 分子式: C17H20F2N6O2
• 平均质量: 378.3765064
• 单一同位素质量: 378.16158035
• SMILES: n1c(n[nH]c1C)CNC(=O)CC1N(Cc2c(c(F)ccc2)F)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1F)F)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C17H20F2N6O2/c1-10-22-14(24-23-10)8-21-15(26)7-13-17(27)20-5-6-25(13)9-11-3-2-4-12(18)16(11)19/h2-4,13H,5-9H2,1H3,(H,20,27)(H,21,26)(H,22,23,24)
• InChIKey: QKORKYNVFHGGJL-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-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(2,3-difluorobenzyl)-3-oxo-2-piperazinyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.04439
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.29418904
• LogD (pH = 7.4): 0.38448828
• Log P: 0.39539185
• 摩尔折射率: 94.5417 cm^3
• 极化性: 35.073704 Å^3
• 极化表面积: 103.01 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: 3
• Log P: -1.23
• LOG S: -2.22
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6