N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase编号: 426672
• 分子式: C17H14N6OS
• 平均质量: 350.39766
• 单一同位素质量: 350.0949801
• SMILES: c1(C(=O)N(Cc2cc3c(nsn3)cc2)C)c(n2ncnc2)cccc1
• Canonical SMILES: CN(C(=O)c1ccccc1n1ncnc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H14N6OS/c1-22(9-12-6-7-14-15(8-12)21-25-20-14)17(24)13-4-2-3-5-16(13)23-11-18-10-19-23/h2-8,10-11H,9H2,1H3
• InChIKey: BPKOOXBMEVOCAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC传统名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(1,2,4-triazol-1-yl)benzamide
• 别名: N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-(1H-1,2,4-triazol-1-yl)benzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5385427
• LogD (pH = 7.4): 2.538638
• Log P: 2.5386393
• 摩尔折射率: 97.5606 cm^3
• 极化性: 37.095825 Å^3
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.08
• LOG S: -2.68
• 极化表面积: 76.8 Å^2
• 可自由旋转的化学键: 4