1-(4-methanesulfonylphenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 452387
• 分子式: C13H17N5O3S
• 平均质量: 323.37078
• 单一同位素质量: 323.10521043
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NCCc2nnc([nH]2)C)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1)S(=O)(=O)C)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C13H17N5O3S/c1-9-15-12(18-17-9)7-8-14-13(19)16-10-3-5-11(6-4-10)22(2,20)21/h3-6H,7-8H2,1-2H3,(H2,14,16,19)(H,15,17,18)
• InChIKey: JMZNEMCCCJWMIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methanesulfonylphenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(4-methanesulfonylphenyl)-3-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-[4-(methylsulfonyl)phenyl]-N'-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 10.65241
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.98076993
• LogD (pH = 7.4): -0.9800353
• Log P: -0.9798094
• 摩尔折射率: 84.7487 cm^3
• 极化性: 31.548004 Å^3
• 极化表面积: 116.84 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: 5
• 质子供体: 3
• Log P: -0.29
• LOG S: -2.62
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5