1-(2-ethylphenyl)-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 680196
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1NC(=O)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2/c1-2-9-5-3-4-6-10(9)15-12(19)14-8-7-11-16-13(20)18-17-11/h3-6H,2,7-8H2,1H3,(H2,14,15,19)(H2,16,17,18,20)
• InChIKey: QSWDHZUBTXEQET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-ethylphenyl)-3-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(2-ethylphenyl)-3-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(2-ethylphenyl)-N'-[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.554779
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.4372063
• LogD (pH = 7.4): 1.4104486
• Log P: 1.4375601
• 摩尔折射率: 75.4425 cm^3
• 极化性: 27.861073 Å^3
• 极化表面积: 94.62 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: 3
• 质子供体: 4
• Log P: 0.65
• LOG S: -1.76
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 5