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

• ChemBase编号: 830348
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2ncc[nH]2)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCCc1ncc[nH]1
• InChI: InChI=1S/C15H22N6O3S/c1-21(2)25(23,24)20-13-6-3-5-12(11-13)19-15(22)18-8-4-7-14-16-9-10-17-14/h3,5-6,9-11,20H,4,7-8H2,1-2H3,(H,16,17)(H2,18,19,22)
• InChIKey: CKJGERXWBQNJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.7267065
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1315571
• LogD (pH = 7.4): -0.38309538
• Log P: -0.32963288
• 摩尔折射率: 96.0945 cm^3
• 极化性: 37.006134 Å^3
• 极化表面积: 119.22 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: 4
• 质子供体: 4
• Log P: -0.04
• LOG S: -3.15
• 极化表面积: 119.22 Å^2
• 可自由旋转的化学键: 6