3-{[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 582292
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(n(nc(n1)CC(C)C)c1c(OC)cccc1)CN1C(=O)NCC1=O
• Canonical SMILES: COc1ccccc1n1nc(nc1CN1C(=O)CNC1=O)CC(C)C
• InChI: InChI=1S/C17H21N5O3/c1-11(2)8-14-19-15(10-21-16(23)9-18-17(21)24)22(20-14)12-6-4-5-7-13(12)25-3/h4-7,11H,8-10H2,1-3H3,(H,18,24)
• InChIKey: AASPLOWLKLDSOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyphenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{[2-(2-methoxyphenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 3-{[3-isobutyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 12.018409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8837847
• LogD (pH = 7.4): 1.8837862
• Log P: 1.8837967
• 摩尔折射率: 92.2823 cm^3
• 极化性: 35.414677 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.45
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6