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

• ChemBase编号: 430193
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1ccc(cc1)OC
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C14H19N5O2/c1-4-12-16-13(18-19(12)2)17-14(20)15-9-10-5-7-11(21-3)8-6-10/h5-8H,4,9H2,1-3H3,(H2,15,17,18,20)
• InChIKey: XSBFSQAVPNTYTN-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-[(4-methoxyphenyl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[(4-methoxyphenyl)methyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(4-methoxybenzyl)urea

理论计算性质

JChem

• Acid pKa: 11.682825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.911615
• LogD (pH = 7.4): 1.911594
• Log P: 1.9116156
• 摩尔折射率: 92.6613 cm^3
• 极化性: 29.780993 Å^3
• 极化表面积: 81.07 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: 2.21
• LOG S: -3.19
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5