3-ethyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one

• ChemBase编号: 345064
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C17H21N5O2/c1-3-15-16(23)18-8-9-22(15)17(24)14-11-21(20-19-14)10-13-7-5-4-6-12(13)2/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,23)
• InChIKey: GLTPFIQAIMAKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}piperazin-2-one
• IUPAC传统名: 3-ethyl-4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}piperazin-2-one
• 别名: 3-ethyl-4-{[1-(2-methylbenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.493291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7564456
• LogD (pH = 7.4): 1.7564454
• Log P: 1.7564458
• 摩尔折射率: 101.3244 cm^3
• 极化性: 33.782448 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.54
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 3