3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 344415
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1cn(nc1)C)N
• Canonical SMILES: O=C(CCc1cnn(c1)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-19-11-13(10-18-19)4-7-15(20)17-9-8-12-2-5-14(6-3-12)23(16,21)22/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,17,20)(H2,16,21,22)
• InChIKey: IJHKSHXWPFLSNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(1-methylpyrazol-4-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.223804
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5192108
• LogD (pH = 7.4): 0.5187433
• Log P: 0.5193214
• 摩尔折射率: 99.1144 cm^3
• 极化性: 34.21923 Å^3
• 极化表面积: 107.08 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: 2
• Log P: -0.7
• LOG S: -2.37
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 7