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

• ChemBase编号: 602390
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: S(=O)(=O)(N(Cc1n(cnn1)CC)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CCn1cnnc1CN(S(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)C
• InChI: InChI=1S/C17H23N5O3S/c1-3-22-12-18-20-16(22)11-21(2)26(24,25)15-9-4-6-13(10-15)17(23)19-14-7-5-8-14/h4,6,9-10,12,14H,3,5,7-8,11H2,1-2H3,(H,19,23)
• InChIKey: HMJCCWGHENJQEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.112884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31016353
• LogD (pH = 7.4): 0.31027865
• Log P: 0.31028017
• 摩尔折射率: 100.5525 cm^3
• 极化性: 37.950573 Å^3
• 极化表面积: 97.19 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: 5
• 质子供体: 1
• Log P: 1.5
• LOG S: -3.23
• 极化表面积: 97.19 Å^2
• 可自由旋转的化学键: 6