3-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pentan-2-yl)benzamide

• ChemBase编号: 337841
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(NCc1[nH]c(=O)[nH]n1)c1cc(C(=O)NC(CCC)C)ccc1
• Canonical SMILES: CCCC(NC(=O)c1cccc(c1)S(=O)(=O)NCc1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H21N5O4S/c1-3-5-10(2)17-14(21)11-6-4-7-12(8-11)25(23,24)16-9-13-18-15(22)20-19-13/h4,6-8,10,16H,3,5,9H2,1-2H3,(H,17,21)(H2,18,19,20,22)
• InChIKey: PAKGQPQATFNOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pentan-2-yl)benzamide
• IUPAC传统名: 3-{[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pentan-2-yl)benzamide
• 别名: N-(1-methylbutyl)-3-({[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.387478
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.7586941
• LogD (pH = 7.4): 0.7199427
• Log P: 0.7592137
• 摩尔折射率: 91.9866 cm^3
• 极化性: 35.635 Å^3
• 极化表面积: 128.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.34
• LOG S: -3.48
• 极化表面积: 136.81 Å^2
• 可自由旋转的化学键: 7