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

• ChemBase编号: 325373
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: N1(C(=O)N(C(C1=O)Cc1nc(n[nH]1)c1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1Cc1[nH]nc(n1)c1ccccc1)C
• InChI: InChI=1S/C14H15N5O2/c1-18-10(13(20)19(2)14(18)21)8-11-15-12(17-16-11)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,15,16,17)
• InChIKey: YLQPWKLYGMUYLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.730682
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4597324
• LogD (pH = 7.4): 1.4407442
• Log P: 1.4599967
• 摩尔折射率: 87.4964 cm^3
• 极化性: 29.286648 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.4
• LOG S: -1.62
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 3