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

• ChemBase编号: 790030
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nc(nn1c1cc(ccc1)C)c1oc(cc1)C)CN1C(=O)NCC1=O
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1CN1C(=O)CNC1=O)c1ccc(o1)C
• InChI: InChI=1S/C18H17N5O3/c1-11-4-3-5-13(8-11)23-15(10-22-16(24)9-19-18(22)25)20-17(21-23)14-7-6-12(2)26-14/h3-8H,9-10H2,1-2H3,(H,19,25)
• InChIKey: GBQQDNYUFYTMPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.889832
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2580078
• LogD (pH = 7.4): 2.2579944
• Log P: 2.2580085
• 摩尔折射率: 105.4111 cm^3
• 极化性: 36.27818 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.79
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4