3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 853242
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cnccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cccnc1
• InChI: InChI=1S/C12H16N6O/c1-3-10-15-11(17-18(10)2)16-12(19)14-8-9-5-4-6-13-7-9/h4-7H,3,8H2,1-2H3,(H2,14,16,17,19)
• InChIKey: CEOKOEGAXTZDLU-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-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-(pyridin-3-ylmethyl)urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.682738
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7791196
• LogD (pH = 7.4): 0.85057986
• Log P: 0.8516144
• 摩尔折射率: 84.0412 cm^3
• 极化性: 26.372492 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.79
• LOG S: -0.47
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4