3-[1-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-(5-methylpyridin-3-yl)urea

• ChemBase编号: 545651
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(cnc1)C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C)Nc1cncc(c1)C
• InChI: InChI=1S/C12H16N6O/c1-8-4-10(6-13-5-8)17-12(19)16-9(2)11-14-7-15-18(11)3/h4-7,9H,1-3H3,(H2,16,17,19)
• InChIKey: SGNOCYMNIKQZHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.129715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.43079963
• LogD (pH = 7.4): 0.5035391
• Log P: 0.5045799
• 摩尔折射率: 83.8897 cm^3
• 极化性: 26.371363 Å^3
• 极化表面积: 84.73 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: 2
• Log P: 0.27
• LOG S: -2.64
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 3