3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea

• ChemBase编号: 845404
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n(ccn2)CC)C)c(cc1)C)N
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1cc(ccc1C)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N5O3S/c1-4-20-8-7-17-14(20)10-19(3)15(21)18-13-9-12(24(16,22)23)6-5-11(13)2/h5-9H,4,10H2,1-3H3,(H,18,21)(H2,16,22,23)
• InChIKey: QTCBMHFTLSVPOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• IUPAC传统名: 3-[(1-ethylimidazol-2-yl)methyl]-3-methyl-1-(2-methyl-5-sulfamoylphenyl)urea
• 别名: 3-({[[(1-ethyl-1H-imidazol-2-yl)methyl](methyl)amino]carbonyl}amino)-4-methylbenzenesulfonamide

理论计算性质

JChem

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.31528
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17002238
• LogD (pH = 7.4): 0.68677384
• Log P: 0.7038685
• 摩尔折射率: 93.1299 cm^3
• 极化性: 35.29404 Å^3

Provided by Chembridge

• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: -0.37
• LOG S: -2.76