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

• ChemBase编号: 427141
• 分子式: C14H19N5OS
• 平均质量: 305.39856
• 单一同位素质量: 305.13103125
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H19N5OS/c1-3-11-4-6-12(7-5-11)17-13(20)15-8-9-21-14-16-10(2)18-19-14/h4-7H,3,8-9H2,1-2H3,(H2,15,17,20)(H,16,18,19)
• InChIKey: UGWQOPZDIIDZCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylphenyl)-3-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(4-ethylphenyl)-3-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}urea
• 别名: N-(4-ethylphenyl)-N'-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 8.35757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.2436855
• LogD (pH = 7.4): 3.2002037
• Log P: 3.2442853
• 摩尔折射率: 88.1469 cm^3
• 极化性: 32.15344 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 2.75
• LOG S: -3.78
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6