3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}urea

• ChemBase编号: 544184
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1cc(SC)ccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cccc(c1)SC
• InChI: InChI=1S/C14H19N5OS/c1-4-12-16-13(18-19(12)2)17-14(20)15-9-10-6-5-7-11(8-10)21-3/h5-8H,4,9H2,1-3H3,(H2,15,17,18,20)
• InChIKey: VAACAKYNRYCVLM-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-{[3-(methylsulfanyl)phenyl]methyl}urea
• IUPAC传统名: 3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-1-{[3-(methylsulfanyl)phenyl]methyl}urea
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-N'-[3-(methylthio)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.682824
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6975033
• LogD (pH = 7.4): 2.6974826
• Log P: 2.697504
• 摩尔折射率: 98.957 cm^3
• 极化性: 32.127426 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.85
• LOG S: -3.86
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5