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

• ChemBase编号: 699334
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: n1c([nH]nc1CCc1ccccc1)c1cc(N2C(=O)NCC2)c(cc1)C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)c1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-7-9-16(13-17(14)25-12-11-21-20(25)26)19-22-18(23-24-19)10-8-15-5-3-2-4-6-15/h2-7,9,13H,8,10-12H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: GDTFSVJUEJPPSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.758075
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.889111
• LogD (pH = 7.4): 3.8713353
• Log P: 3.8894377
• 摩尔折射率: 112.5929 cm^3
• 极化性: 38.53145 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.29
• LOG S: -4.54
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5