3-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 649732
• 分子式: C16H24N6O3S
• 平均质量: 380.46516
• 单一同位素质量: 380.16305966
• SMILES: S(=O)(=O)(c1ccc(NC(=O)NC(c2n(cnn2)CC)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(c1nncn1CC)C
• InChI: InChI=1S/C16H24N6O3S/c1-4-10-18-26(24,25)14-8-6-13(7-9-14)20-16(23)19-12(3)15-21-17-11-22(15)5-2/h6-9,11-12,18H,4-5,10H2,1-3H3,(H2,19,20,23)
• InChIKey: GFMDQRCEXBKZPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.196006
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.67797035
• LogD (pH = 7.4): 0.6774736
• Log P: 0.67809004
• 摩尔折射率: 102.0714 cm^3
• 极化性: 38.186657 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.53
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 7