N-cyclobutyl-3-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]sulfamoyl}benzamide

• ChemBase编号: 609558
• 分子式: C15H19N5O3S2
• 平均质量: 381.47306
• 单一同位素质量: 381.09293149
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCC2)ccc1)NCCSc1ncn[nH]1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCSc1ncn[nH]1)NC1CCC1
• InChI: InChI=1S/C15H19N5O3S2/c21-14(19-12-4-2-5-12)11-3-1-6-13(9-11)25(22,23)18-7-8-24-15-16-10-17-20-15/h1,3,6,9-10,12,18H,2,4-5,7-8H2,(H,19,21)(H,16,17,20)
• InChIKey: DWPUVEGYXGXWLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclobutyl-3-{[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]sulfamoyl}benzamide
• IUPAC传统名: N-cyclobutyl-3-{[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]sulfamoyl}benzamide
• 别名: N-cyclobutyl-3-({[2-(1H-1,2,4-triazol-5-ylthio)ethyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• 摩尔折射率: 98.2858 cm^3
• 极化性: 37.435448 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.405874
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2543283
• LogD (pH = 7.4): 0.9712371
• Log P: 1.2595692

Provided by Chembridge

• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: 1.34
• LOG S: -3.12