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

• ChemBase编号: 789876
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)CCc2n[nH]c(c2C)C)cc1)N
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H20N4O3S/c1-10-11(2)18-19-14(10)7-8-15(20)17-9-12-3-5-13(6-4-12)23(16,21)22/h3-6H,7-9H2,1-2H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: NDJLEXLRACWCHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[(4-sulfamoylphenyl)methyl]propanamide
• 别名: N-[4-(aminosulfonyl)benzyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 10.217249
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6936365
• LogD (pH = 7.4): 0.69329417
• Log P: 0.69388276
• 摩尔折射率: 88.9105 cm^3
• 极化性: 34.144543 Å^3
• 极化表面积: 117.94 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: 3
• Log P: -0.01
• LOG S: -2.96
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6