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

• ChemBase编号: 831122
• 分子式: C17H21FN6O3
• 平均质量: 376.3854432
• 单一同位素质量: 376.16591678
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1N(Cc2ccc(F)cc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)F)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H21FN6O3/c18-12-3-1-11(2-4-12)10-24-8-7-20-16(26)13(24)9-15(25)19-6-5-14-21-17(27)23-22-14/h1-4,13H,5-10H2,(H,19,25)(H,20,26)(H2,21,22,23,27)
• InChIKey: RFKIJZTYYREFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
• 别名: 2-[1-(4-fluorobenzyl)-3-oxo-2-piperazinyl]-N-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.555688
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.0220485
• LogD (pH = 7.4): -0.53703666
• Log P: -0.49729455
• 摩尔折射率: 94.2057 cm^3
• 极化性: 35.950092 Å^3
• 极化表面积: 114.93 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: 4
• Log P: -2.08
• LOG S: -1.48
• 极化表面积: 122.98 Å^2
• 可自由旋转的化学键: 7