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

• ChemBase编号: 616091
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(CCCc2c([nH]nc2C)C)C)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)N(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-15(12(2)19-18-11)5-4-10-20(3)16(21)13-6-8-14(9-7-13)24(17,22)23/h6-9H,4-5,10H2,1-3H3,(H,18,19)(H2,17,22,23)
• InChIKey: KPUKVNGCIXVUJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.945158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9666287
• LogD (pH = 7.4): 0.9689491
• Log P: 0.97008747
• 摩尔折射率: 94.4849 cm^3
• 极化性: 35.767628 Å^3
• 极化表面积: 109.15 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: 2
• Log P: 0.64
• LOG S: -2.3
• 极化表面积: 109.15 Å^2
• 可自由旋转的化学键: 6