N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 684494
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: n1(c(=O)n(c(n1)CCCC)CC)CC(=O)NCc1cc2c(nsn2)cc1
• Canonical SMILES: CCCCc1nn(c(=O)n1CC)CC(=O)NCc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H22N6O2S/c1-3-5-6-15-19-23(17(25)22(15)4-2)11-16(24)18-10-12-7-8-13-14(9-12)21-26-20-13/h7-9H,3-6,10-11H2,1-2H3,(H,18,24)
• InChIKey: GJKWNPQYKPSDMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-butyl-4-ethyl-5-oxo-1,2,4-triazol-1-yl)acetamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-(3-butyl-4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.652959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5967937
• LogD (pH = 7.4): 2.5967937
• Log P: 2.5967937
• 摩尔折射率: 99.435 cm^3
• 极化性: 38.628223 Å^3
• 极化表面积: 90.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.47
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 8