3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase编号: 759848
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCc1n[nH]c(c1C)C)N
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C16H22N4O3S/c1-11-12(2)19-20-15(11)7-8-16(21)18-10-9-13-3-5-14(6-4-13)24(17,22)23/h3-6H,7-10H2,1-2H3,(H,18,21)(H,19,20)(H2,17,22,23)
• InChIKey: LGWFQCDGTNXMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.223805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9822978
• LogD (pH = 7.4): 0.9819642
• Log P: 0.982544
• 摩尔折射率: 93.6655 cm^3
• 极化性: 35.9797 Å^3
• 极化表面积: 117.94 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: 3
• Log P: 0.37
• LOG S: -2.07
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 7