1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(4H-1,2,4-triazol-4-yl)propyl]urea

• ChemBase编号: 666332
• 分子式: C14H21N7O3S
• 平均质量: 367.42664
• 单一同位素质量: 367.14265857
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCn2cnnc2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCCn1cnnc1
• InChI: InChI=1S/C14H21N7O3S/c1-20(2)25(23,24)19-13-6-3-5-12(9-13)18-14(22)15-7-4-8-21-10-16-17-11-21/h3,5-6,9-11,19H,4,7-8H2,1-2H3,(H2,15,18,22)
• InChIKey: KSDFBEQWOYZZTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(4H-1,2,4-triazol-4-yl)propyl]urea
• IUPAC传统名: 1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[3-(1,2,4-triazol-4-yl)propyl]urea
• 别名: N-(3-{[(dimethylamino)sulfonyl]amino}phenyl)-N'-[3-(4H-1,2,4-triazol-4-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 10.72913
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.5283222
• LogD (pH = 7.4): -1.5282253
• Log P: -1.5280414
• 摩尔折射率: 96.7678 cm^3
• 极化性: 36.166245 Å^3
• 极化表面积: 121.25 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: -0.53
• LOG S: -2.74
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 6