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

• ChemBase编号: 439570
• 分子式: C16H21N5O3S
• 平均质量: 363.43464
• 单一同位素质量: 363.13651056
• SMILES: S(=O)(=O)(NC(c1n(cnn1)C)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC(c1nncn1C)C)NC1CCC1
• InChI: InChI=1S/C16H21N5O3S/c1-11(15-19-17-10-21(15)2)20-25(23,24)14-8-3-5-12(9-14)16(22)18-13-6-4-7-13/h3,5,8-11,13,20H,4,6-7H2,1-2H3,(H,18,22)
• InChIKey: XOOCEFAUIKIJTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.850483
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29842663
• LogD (pH = 7.4): 0.29719794
• Log P: 0.2985604
• 摩尔折射率: 95.4011 cm^3
• 极化性: 36.12047 Å^3
• 极化表面积: 105.98 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: 0.61
• LOG S: -2.37
• 极化表面积: 105.98 Å^2
• 可自由旋转的化学键: 5