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

• ChemBase编号: 429544
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CC)nnn(c1)Cc1ccc(cc1)OC
• Canonical SMILES: CCC1C(=O)NCCN1C(=O)c1nnn(c1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C17H21N5O3/c1-3-15-16(23)18-8-9-22(15)17(24)14-11-21(20-19-14)10-12-4-6-13(25-2)7-5-12/h4-7,11,15H,3,8-10H2,1-2H3,(H,18,23)
• InChIKey: GJZYZXBRWZVRLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.476044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.085353
• LogD (pH = 7.4): 1.0853528
• Log P: 1.0853531
• 摩尔折射率: 102.7464 cm^3
• 极化性: 34.565155 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.0
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 3