1-(4-methoxy-2-methylphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 650515
• 分子式: C13H17N5O2S
• 平均质量: 307.37138
• 单一同位素质量: 307.11029581
• SMILES: n1c([nH]nc1)SCCNC(=O)Nc1c(cc(cc1)OC)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)NCCSc1ncn[nH]1
• InChI: InChI=1S/C13H17N5O2S/c1-9-7-10(20-2)3-4-11(9)17-12(19)14-5-6-21-13-15-8-16-18-13/h3-4,7-8H,5-6H2,1-2H3,(H2,14,17,19)(H,15,16,18)
• InChIKey: ZESGGJHPYKLIMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxy-2-methylphenyl)-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-(4-methoxy-2-methylphenyl)-3-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]urea
• 别名: N-(4-methoxy-2-methylphenyl)-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: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9237812
• LogD (pH = 7.4): 1.6420242
• Log P: 1.9290038
• 摩尔折射率: 85.3847 cm^3
• 极化性: 31.098782 Å^3
• 极化表面积: 91.93 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: 4
• 质子供体: 3
• Log P: 1.6
• LOG S: -2.81
• 极化表面积: 91.93 Å^2
• 可自由旋转的化学键: 6