1-[3-(methylsulfamoyl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea

• ChemBase编号: 327287
• 分子式: C14H20N6O3S
• 平均质量: 352.412
• 单一同位素质量: 352.13175953
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCc2n(cnn2)CCC)ccc1)NC
• Canonical SMILES: CCCn1cnnc1CNC(=O)Nc1cccc(c1)S(=O)(=O)NC
• InChI: InChI=1S/C14H20N6O3S/c1-3-7-20-10-17-19-13(20)9-16-14(21)18-11-5-4-6-12(8-11)24(22,23)15-2/h4-6,8,10,15H,3,7,9H2,1-2H3,(H2,16,18,21)
• InChIKey: ZDFHHWCBBJPMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfamoyl)phenyl]-3-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]urea
• IUPAC传统名: 1-[3-(methylsulfamoyl)phenyl]-3-[(4-propyl-1,2,4-triazol-3-yl)methyl]urea
• 别名: N-methyl-3-[({[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]amino}carbonyl)amino]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.032755
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.24761187
• LogD (pH = 7.4): -0.24837884
• Log P: -0.24748215
• 摩尔折射率: 92.8289 cm^3
• 极化性: 34.529205 Å^3
• 极化表面积: 118.01 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: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.08
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 6