3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea

• ChemBase编号: 688449
• 分子式: C15H20ClN5O3S
• 平均质量: 385.869
• 单一同位素质量: 385.09753821
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Nc1cc(CS(=O)(=O)N)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)CS(=O)(=O)N)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C15H20ClN5O3S/c1-10-14(16)11(2)21(20-10)7-6-18-15(22)19-13-5-3-4-12(8-13)9-25(17,23)24/h3-5,8H,6-7,9H2,1-2H3,(H2,17,23,24)(H2,18,19,22)
• InChIKey: GTJPKZGVZFQIFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-1-[3-(sulfamoylmethyl)phenyl]urea
• 别名: 1-{3-[({[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.943949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.63327616
• LogD (pH = 7.4): 0.6336941
• Log P: 0.6338108
• 摩尔折射率: 108.7781 cm^3
• 极化性: 37.27688 Å^3
• 极化表面积: 119.11 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: 3
• Log P: 1.5
• LOG S: -3.29
• 极化表面积: 119.11 Å^2
• 可自由旋转的化学键: 6