4-(cyclopropylsulfamoyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

• ChemBase编号: 633366
• 分子式: C15H19N5O3S
• 平均质量: 349.40806
• 单一同位素质量: 349.12086049
• SMILES: S(=O)(=O)(NC1CC1)c1ccc(C(=O)NC(c2nc([nH]n2)C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)NC1CC1)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C15H19N5O3S/c1-9(14-17-10(2)18-19-14)16-15(21)11-3-7-13(8-4-11)24(22,23)20-12-5-6-12/h3-4,7-9,12,20H,5-6H2,1-2H3,(H,16,21)(H,17,18,19)
• InChIKey: SMVTUMGUCVOAFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(cyclopropylsulfamoyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(cyclopropylsulfamoyl)-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide
• 别名: 4-[(cyclopropylamino)sulfonyl]-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 8.970718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9208697
• LogD (pH = 7.4): 0.9101586
• Log P: 0.9213003
• 摩尔折射率: 90.2183 cm^3
• 极化性: 34.285038 Å^3
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.23
• LOG S: -3.25
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 5