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

• ChemBase编号: 328971
• 分子式: C13H16ClN5OS
• 平均质量: 325.81704
• 单一同位素质量: 325.07640884
• SMILES: n1(c(nnc1)SCCNC(=O)Nc1c(ccc(c1)C)Cl)C
• Canonical SMILES: O=C(Nc1cc(C)ccc1Cl)NCCSc1nncn1C
• InChI: InChI=1S/C13H16ClN5OS/c1-9-3-4-10(14)11(7-9)17-12(20)15-5-6-21-13-18-16-8-19(13)2/h3-4,7-8H,5-6H2,1-2H3,(H2,15,17,20)
• InChIKey: WOCGNCZZSKNBPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2176747
• LogD (pH = 7.4): 2.2178013
• Log P: 2.2178097
• 摩尔折射率: 88.9325 cm^3
• 极化性: 32.244766 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: 2.59
• LOG S: -3.79
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5