1-{3-[(dimethylsulfamoyl)amino]phenyl}-3-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]urea

• ChemBase编号: 670533
• 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)NCCc2ncnn2C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)N(C)C)NCCc1ncnn1C
• InChI: InChI=1S/C14H21N7O3S/c1-20(2)25(23,24)19-12-6-4-5-11(9-12)18-14(22)15-8-7-13-16-10-17-21(13)3/h4-6,9-10,19H,7-8H2,1-3H3,(H2,15,18,22)
• InChIKey: SBSHVPNQHGRDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.729122
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7585897
• LogD (pH = 7.4): -0.7586654
• Log P: -0.75848365
• 摩尔折射率: 106.4622 cm^3
• 极化性: 36.08081 Å^3
• 极化表面积: 121.25 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: 3
• Log P: -0.49
• LOG S: -2.77
• 极化表面积: 121.25 Å^2
• 可自由旋转的化学键: 5