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

• ChemBase编号: 401416
• 分子式: C15H22N6O3S
• 平均质量: 366.43858
• 单一同位素质量: 366.14740959
• SMILES: c1(ncnn1C)C(NC(=O)Nc1cc(S(=O)(=O)N)ccc1C)C(C)C
• Canonical SMILES: O=C(NC(c1ncnn1C)C(C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C15H22N6O3S/c1-9(2)13(14-17-8-18-21(14)4)20-15(22)19-12-7-11(25(16,23)24)6-5-10(12)3/h5-9,13H,1-4H3,(H2,16,23,24)(H2,19,20,22)
• InChIKey: DZUZIHOLTXEWBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.315659
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.215732
• LogD (pH = 7.4): 1.2153108
• Log P: 1.2157784
• 摩尔折射率: 107.2001 cm^3
• 极化性: 36.27617 Å^3
• 极化表面积: 132.0 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: -0.02
• LOG S: -3.17
• 极化表面积: 132.0 Å^2
• 可自由旋转的化学键: 5