N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 642456
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCc2n(cnn2)C2CCCCC2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N)NCc1nncn1C1CCCCC1
• InChI: InChI=1S/C16H21N5O3S/c17-25(23,24)14-8-6-12(7-9-14)16(22)18-10-15-20-19-11-21(15)13-4-2-1-3-5-13/h6-9,11,13H,1-5,10H2,(H,18,22)(H2,17,23,24)
• InChIKey: NPLXEWAPLMSZGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.948652
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.39513186
• LogD (pH = 7.4): 0.39416993
• Log P: 0.39525744
• 摩尔折射率: 95.2125 cm^3
• 极化性: 36.121033 Å^3
• 极化表面积: 119.97 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: 2
• Log P: 0.85
• LOG S: -2.58
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 5