3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea

• ChemBase编号: 369854
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1c(nc(cc1C)C)C
• Canonical SMILES: O=C(Nc1c(C)cc(nc1C)C)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C12H16N6O2/c1-6-4-7(2)14-8(3)10(6)16-11(19)13-5-9-15-12(20)18-17-9/h4H,5H2,1-3H3,(H2,13,16,19)(H2,15,17,18,20)
• InChIKey: QZTHLDZELVVPQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• IUPAC传统名: 3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-(2,4,6-trimethylpyridin-3-yl)urea
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N'-(2,4,6-trimethylpyridin-3-yl)urea

理论计算性质

JChem

• Acid pKa: 8.421394
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.3530362
• LogD (pH = 7.4): -0.31468156
• Log P: -0.3495847
• 摩尔折射率: 73.1682 cm^3
• 极化性: 26.860096 Å^3
• 极化表面积: 107.51 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: 4
• Log P: -0.09
• LOG S: -2.45
• 极化表面积: 115.56 Å^2
• 可自由旋转的化学键: 3