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

• ChemBase编号: 324320
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: n1n(c(nc1c1ccccc1)CCC1C(=O)NC(=O)N1)c1cc(c(cc1)C)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCc1nc(nn1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C21H21N5O2/c1-13-8-9-16(12-14(13)2)26-18(11-10-17-20(27)24-21(28)22-17)23-19(25-26)15-6-4-3-5-7-15/h3-9,12,17H,10-11H2,1-2H3,(H2,22,24,27,28)
• InChIKey: AWMSJGPAKXIPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.936374
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9498787
• LogD (pH = 7.4): 3.9486487
• Log P: 3.9498992
• 摩尔折射率: 117.2147 cm^3
• 极化性: 41.216545 Å^3
• 极化表面积: 88.91 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: 4
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.62
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 5