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

• ChemBase编号: 463699
• 分子式: C14H18ClN5O2S
• 平均质量: 355.84302
• 单一同位素质量: 355.08697352
• SMILES: n1c([nH]nc1C)SCCNC(=O)Nc1cc(c(cc1)OCC)Cl
• Canonical SMILES: CCOc1ccc(cc1Cl)NC(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C14H18ClN5O2S/c1-3-22-12-5-4-10(8-11(12)15)18-13(21)16-6-7-23-14-17-9(2)19-20-14/h4-5,8H,3,6-7H2,1-2H3,(H2,16,18,21)(H,17,19,20)
• InChIKey: RMQAMIQQAPLDBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357569
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0415273
• LogD (pH = 7.4): 2.9980457
• Log P: 3.0421274
• 摩尔折射率: 94.5213 cm^3
• 极化性: 34.865833 Å^3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.94
• LOG S: -4.3
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 7