3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-[2-(6-methylpyridin-2-yl)ethyl]urea

• ChemBase编号: 769942
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1nc(ccc1)C
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1cccc(n1)C
• InChI: InChI=1S/C14H20N6O/c1-4-12-17-13(19-20(12)3)18-14(21)15-9-8-11-7-5-6-10(2)16-11/h5-7H,4,8-9H2,1-3H3,(H2,15,18,19,21)
• InChIKey: UMNPPQSZUCLTHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1125532
• LogD (pH = 7.4): 1.2984592
• Log P: 1.3014692
• 摩尔折射率: 92.8099 cm^3
• 极化性: 29.967665 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -1.39
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5