N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 509716
• 分子式: C16H22N4O3S2
• 平均质量: 382.50088
• 单一同位素质量: 382.11333258
• SMILES: S(=O)(=O)(c1cc(C(=O)N(CCSC)C)ccc1)NCCn1nccc1
• Canonical SMILES: CSCCN(C(=O)c1cccc(c1)S(=O)(=O)NCCn1cccn1)C
• InChI: InChI=1S/C16H22N4O3S2/c1-19(11-12-24-2)16(21)14-5-3-6-15(13-14)25(22,23)18-8-10-20-9-4-7-17-20/h3-7,9,13,18H,8,10-12H2,1-2H3
• InChIKey: ZREPTRBNJSACDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-methyl-N-[2-(methylsulfanyl)ethyl]-3-{[2-(pyrazol-1-yl)ethyl]sulfamoyl}benzamide
• 别名: N-methyl-N-[2-(methylthio)ethyl]-3-({[2-(1H-pyrazol-1-yl)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.876758
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1227463
• LogD (pH = 7.4): 1.1216122
• Log P: 1.1228951
• 摩尔折射率: 112.1027 cm^3
• 极化性: 38.98745 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.71
• LOG S: -2.6
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 8