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

• ChemBase编号: 639317
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)CN1C(=O)NCC1=O
• Canonical SMILES: O=C1CNC(=O)N1Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C19H18N6O2/c26-18-12-21-19(27)24(18)13-17-22-15(10-9-14-6-2-1-3-7-14)23-25(17)16-8-4-5-11-20-16/h1-8,11H,9-10,12-13H2,(H,21,27)
• InChIKey: PWQQKAVCOOQROH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717335
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3216689
• LogD (pH = 7.4): 2.3216844
• Log P: 2.3217056
• 摩尔折射率: 99.5221 cm^3
• 极化性: 37.157764 Å^3
• 极化表面积: 93.01 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: 1.17
• LOG S: -2.84
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6