3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea

• ChemBase编号: 685785
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: S(=O)(=O)(Nc1cc(NC(=O)NCCCc2c([nH]nc2C)C)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)NS(=O)(=O)C)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H23N5O3S/c1-11-15(12(2)20-19-11)8-5-9-17-16(22)18-13-6-4-7-14(10-13)21-25(3,23)24/h4,6-7,10,21H,5,8-9H2,1-3H3,(H,19,20)(H2,17,18,22)
• InChIKey: BQZDMIZRRWXHHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• IUPAC传统名: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(3-methanesulfonamidophenyl)urea
• 别名: N-{3-[({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]phenyl}methanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.482452
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.56355935
• LogD (pH = 7.4): 0.56383306
• Log P: 0.5670444
• 摩尔折射率: 98.5748 cm^3
• 极化性: 37.149475 Å^3
• 极化表面积: 115.98 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: 4
• Log P: 2.03
• LOG S: -3.6
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 6