1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea

• ChemBase编号: 832622
• 分子式: C15H20ClN5O3S
• 平均质量: 385.869
• 单一同位素质量: 385.09753821
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NCCNC(=O)Nc1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)NC(=O)NCCNS(=O)(=O)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C15H20ClN5O3S/c1-3-21-10-14(11(2)20-21)19-15(22)17-8-9-18-25(23,24)13-6-4-12(16)5-7-13/h4-7,10,18H,3,8-9H2,1-2H3,(H2,17,19,22)
• InChIKey: DGEUSPGKCACUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)urea
• IUPAC传统名: 1-[2-(4-chlorobenzenesulfonamido)ethyl]-3-(1-ethyl-3-methylpyrazol-4-yl)urea
• 别名: 4-chloro-N-[2-({[(1-ethyl-3-methyl-1H-pyrazol-4-yl)amino]carbonyl}amino)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.619186
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.2523451
• LogD (pH = 7.4): 1.2502756
• Log P: 1.2525973
• 摩尔折射率: 108.6863 cm^3
• 极化性: 37.221733 Å^3
• 极化表面积: 105.12 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: 2.5
• LOG S: -4.15
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6