3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea

• ChemBase编号: 557749
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1ccc(SCCC)cc1
• Canonical SMILES: CCCSc1ccc(cc1)NC(=O)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H17N5O2S/c1-2-7-21-10-5-3-9(4-6-10)15-12(19)14-8-11-16-13(20)18-17-11/h3-6H,2,7-8H2,1H3,(H2,14,15,19)(H2,16,17,18,20)
• InChIKey: CQZWQBGDKMGIIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• IUPAC传统名: 3-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]-1-[4-(propylsulfanyl)phenyl]urea
• 别名: N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-N'-[4-(propylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 8.413
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 1.6458365
• LogD (pH = 7.4): 1.6092573
• Log P: 1.6463269
• 摩尔折射率: 83.1816 cm^3
• 极化性: 30.982733 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 0.94
• LOG S: -2.24
• 极化表面积: 102.67 Å^2
• 可自由旋转的化学键: 6