3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea

• ChemBase编号: 585769
• 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)NC(Cc2[nH]nc(c2)C)C)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)NC(=O)NC(Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C17H25N5O3S/c1-4-9-18-26(24,25)16-7-5-14(6-8-16)20-17(23)19-12(2)10-15-11-13(3)21-22-15/h5-8,11-12,18H,4,9-10H2,1-3H3,(H,21,22)(H2,19,20,23)
• InChIKey: NPWIPGUZDFHDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• IUPAC传统名: 3-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1-[4-(propylsulfamoyl)phenyl]urea
• 别名: 4-[({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}carbonyl)amino]-N-propylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.196285
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 1.3653542
• LogD (pH = 7.4): 1.3660557
• Log P: 1.366687
• 摩尔折射率: 102.8748 cm^3
• 极化性: 39.027527 Å^3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 2.73
• LOG S: -4.3
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 7