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

• ChemBase编号: 385405
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: c1(n(nc(n1)c1ccccc1)c1cc(ccc1)C)CN1C(=O)NCC1=O
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CN1C(=O)CNC1=O)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c1-13-6-5-9-15(10-13)24-16(12-23-17(25)11-20-19(23)26)21-18(22-24)14-7-3-2-4-8-14/h2-10H,11-12H2,1H3,(H,20,26)
• InChIKey: ZNJUCGLBAWQOLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.254837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0458853
• LogD (pH = 7.4): 3.0458815
• Log P: 3.0458875
• 摩尔折射率: 107.8705 cm^3
• 极化性: 37.61073 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -4.17
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 4