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

• ChemBase编号: 700519
• 分子式: C14H19N5O
• 平均质量: 273.33356
• 单一同位素质量: 273.15896025
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(C)cccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccccc1C
• InChI: InChI=1S/C14H19N5O/c1-4-12-16-13(18-19(12)3)17-14(20)15-9-11-8-6-5-7-10(11)2/h5-8H,4,9H2,1-3H3,(H2,15,17,18,20)
• InChIKey: ISIAMNDGADPPNY-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-methylphenyl)methyl]urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-[(2-methylphenyl)methyl]urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-(2-methylbenzyl)urea

理论计算性质

JChem

• Acid pKa: 11.68281
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5827076
• LogD (pH = 7.4): 2.5826867
• Log P: 2.5827081
• 摩尔折射率: 91.2393 cm^3
• 极化性: 29.00597 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.74
• LOG S: -3.53
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4