3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 768976
• 分子式: C12H19N7OS
• 平均质量: 309.39056
• 单一同位素质量: 309.13717926
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCCSc1[nH]nnc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCCSc1[nH]nnc1)C
• InChI: InChI=1S/C12H19N7OS/c1-4-19-9(3)11(8(2)17-19)15-12(20)13-5-6-21-10-7-14-18-16-10/h7H,4-6H2,1-3H3,(H2,13,15,20)(H,14,16,18)
• InChIKey: FSYIMUUOIAEMIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.5638185
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.3952058
• LogD (pH = 7.4): 0.17993233
• Log P: 0.39953798
• 摩尔折射率: 96.2364 cm^3
• 极化性: 30.778366 Å^3
• 极化表面积: 100.52 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: 1.45
• LOG S: -2.69
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6