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

• ChemBase编号: 474226
• 分子式: C14H19ClN6O3S
• 平均质量: 386.85706
• 单一同位素质量: 386.09278718
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(c2ncnn2CCC)C)c(cc1)Cl)N
• Canonical SMILES: CCCn1ncnc1C(NC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N)C
• InChI: InChI=1S/C14H19ClN6O3S/c1-3-6-21-13(17-8-18-21)9(2)19-14(22)20-12-7-10(25(16,23)24)4-5-11(12)15/h4-5,7-9H,3,6H2,1-2H3,(H2,16,23,24)(H2,19,20,22)
• InChIKey: OMPAYMCIJXNSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.561372
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2981645
• LogD (pH = 7.4): 1.2955918
• Log P: 1.2982367
• 摩尔折射率: 107.2407 cm^3
• 极化性: 36.47712 Å^3
• 极化表面积: 132.0 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: 0.13
• LOG S: -3.44
• 极化表面积: 132.0 Å^2
• 可自由旋转的化学键: 6