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

• ChemBase编号: 658582
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: n1c(nn(c1CC)C)NC(=O)NCCc1ncccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCCc1ccccn1
• InChI: InChI=1S/C13H18N6O/c1-3-11-16-12(18-19(11)2)17-13(20)15-9-7-10-6-4-5-8-14-10/h4-6,8H,3,7,9H2,1-2H3,(H2,15,17,18,20)
• InChIKey: UTCJPSJKIFTZER-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-(pyridin-2-yl)ethyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[2-(pyridin-2-yl)ethyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(2-pyridin-2-ylethyl)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): 1.1261033
• LogD (pH = 7.4): 1.1694932
• Log P: 1.170099
• 摩尔折射率: 88.2184 cm^3
• 极化性: 28.207651 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: 1.12
• LOG S: -0.86
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5