1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

• ChemBase编号: 585354
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(nc(nn1C)CCOCC)c1cc(N2C(=O)NCC2)ccc1
• Canonical SMILES: CCOCCc1nn(c(n1)c1cccc(c1)N1CCNC1=O)C
• InChI: InChI=1S/C16H21N5O2/c1-3-23-10-7-14-18-15(20(2)19-14)12-5-4-6-13(11-12)21-9-8-17-16(21)22/h4-6,11H,3,7-10H2,1-2H3,(H,17,22)
• InChIKey: IEHZALDTCBUYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one
• IUPAC传统名: 1-{3-[5-(2-ethoxyethyl)-2-methyl-1,2,4-triazol-3-yl]phenyl}imidazolidin-2-one
• 别名: 1-{3-[3-(2-ethoxyethyl)-1-methyl-1H-1,2,4-triazol-5-yl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 15.585201
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5098025
• LogD (pH = 7.4): 1.509855
• Log P: 1.5098556
• 摩尔折射率: 109.3462 cm^3
• 极化性: 33.39772 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.14
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 6