3,4-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide

• ChemBase编号: 817833
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2n(cnn2)CCC)cc(c1C)C)N
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1cc(C)c(c(c1)S(=O)(=O)N)C
• InChI: InChI=1S/C15H21N5O3S/c1-4-5-20-9-18-19-14(20)8-17-15(21)12-6-10(2)11(3)13(7-12)24(16,22)23/h6-7,9H,4-5,8H2,1-3H3,(H,17,21)(H2,16,22,23)
• InChIKey: CGLSVLRXQSFCMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide
• IUPAC传统名: 3,4-dimethyl-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-4,5-dimethyl-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.178052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.50203335
• LogD (pH = 7.4): 0.5015177
• Log P: 0.50216
• 摩尔折射率: 93.5533 cm^3
• 极化性: 34.85903 Å^3
• 极化表面积: 119.97 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: 2
• Log P: 0.16
• LOG S: -3.21
• 极化表面积: 119.97 Å^2
• 可自由旋转的化学键: 6