1-(3-chloro-2,6-dimethylphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 537633
• 分子式: C13H16ClN5OS
• 平均质量: 325.81704
• 单一同位素质量: 325.07640884
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1c(c(ccc1C)Cl)C
• Canonical SMILES: O=C(Nc1c(C)ccc(c1C)Cl)NCCSc1[nH]ncn1
• InChI: InChI=1S/C13H16ClN5OS/c1-8-3-4-10(14)9(2)11(8)18-12(20)15-5-6-21-13-16-7-17-19-13/h3-4,7H,5-6H2,1-2H3,(H2,15,18,20)(H,16,17,19)
• InChIKey: QQUYWWYXTAYGNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-2,6-dimethylphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(3-chloro-2,6-dimethylphenyl)-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-(3-chloro-2,6-dimethylphenyl)-N'-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.4075084
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1989186
• LogD (pH = 7.4): 2.9171612
• Log P: 3.2041411
• 摩尔折射率: 88.7675 cm^3
• 极化性: 32.224987 Å^3
• 极化表面积: 82.7 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: 3
• Log P: 3.48
• LOG S: -4.55
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5