3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 756287
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: S(=O)(=O)(c1ccc(NC(=O)N(CCn2nccc2)CC)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)N(CCn1cccn1)CC
• InChI: InChI=1S/C17H25N5O3S/c1-3-10-19-26(24,25)16-8-6-15(7-9-16)20-17(23)21(4-2)13-14-22-12-5-11-18-22/h5-9,11-12,19H,3-4,10,13-14H2,1-2H3,(H,20,23)
• InChIKey: YVQVVWJVGRZUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[4-(propylsulfamoyl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: 4-[({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.194934
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6200485
• LogD (pH = 7.4): 1.6195706
• Log P: 1.6201888
• 摩尔折射率: 113.4593 cm^3
• 极化性: 39.10619 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.92
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8