1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea

• ChemBase编号: 829712
• 分子式: C13H17ClN6O3S
• 平均质量: 372.83048
• 单一同位素质量: 372.07713711
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)Nc1c(n2ncnc2)ccc(c1)Cl
• Canonical SMILES: O=C(Nc1cc(Cl)ccc1n1cncn1)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C13H17ClN6O3S/c1-19(2)24(22,23)6-5-16-13(21)18-11-7-10(14)3-4-12(11)20-9-15-8-17-20/h3-4,7-9H,5-6H2,1-2H3,(H2,16,18,21)
• InChIKey: UEIUAAHFJODOKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
• IUPAC传统名: 1-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-3-[2-(dimethylsulfamoyl)ethyl]urea
• 别名: 2-[({[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]amino}carbonyl)amino]-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.2621155
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.0028977713
• LogD (pH = 7.4): -0.0028097166
• Log P: -0.002802854
• 摩尔折射率: 92.8501 cm^3
• 极化性: 35.3749 Å^3
• 极化表面积: 109.22 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: 2
• Log P: 1.2
• LOG S: -2.94
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 5