3-butyl-4-ethyl-1-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 726715
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C20H29N5O2/c1-3-5-11-18-22-25(20(27)24(18)4-2)15-19(26)23-13-12-21-17(14-23)16-9-7-6-8-10-16/h6-10,17,21H,3-5,11-15H2,1-2H3
• InChIKey: IEZKFWKVBGTPMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-butyl-4-ethyl-1-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-butyl-4-ethyl-2-[2-oxo-2-(3-phenylpiperazin-1-yl)ethyl]-1,2,4-triazol-3-one
• 别名: 5-butyl-4-ethyl-2-[2-oxo-2-(3-phenyl-1-piperazinyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.546021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49352533
• LogD (pH = 7.4): 1.983949
• Log P: 2.2006795
• 摩尔折射率: 104.2749 cm^3
• 极化性: 40.460304 Å^3
• 极化表面积: 68.25 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: 4
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.65
• 极化表面积: 72.16 Å^2
• 可自由旋转的化学键: 7