1-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

• ChemBase编号: 540626
• 分子式: C19H18N6O3
• 平均质量: 378.38462
• 单一同位素质量: 378.14403847
• SMILES: n1(c(nc(n1)COc1ccccc1)CN1C(=O)NC(=O)C1)c1nc(ccc1)C
• Canonical SMILES: O=C1NC(=O)N(C1)Cc1nc(nn1c1cccc(n1)C)COc1ccccc1
• InChI: InChI=1S/C19H18N6O3/c1-13-6-5-9-16(20-13)25-17(10-24-11-18(26)22-19(24)27)21-15(23-25)12-28-14-7-3-2-4-8-14/h2-9H,10-12H2,1H3,(H,22,26,27)
• InChIKey: SQBIXBFMFJJIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{[2-(6-methylpyridin-2-yl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]methyl}imidazolidine-2,4-dione
• 别名: 1-{[1-(6-methylpyridin-2-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-5-yl]methyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.620145
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7840718
• LogD (pH = 7.4): 1.7816292
• Log P: 1.7842163
• 摩尔折射率: 100.7528 cm^3
• 极化性: 37.938652 Å^3
• 极化表面积: 102.24 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: 6
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.97
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6