N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 491251
• 分子式: C13H14N6OS2
• 平均质量: 334.41986
• 单一同位素质量: 334.0670511
• SMILES: n1c([nH]nc1C)SCC(=O)N(Cc1cc2c(nsn2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)nsn2)C)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C13H14N6OS2/c1-8-14-13(16-15-8)21-7-12(20)19(2)6-9-3-4-10-11(5-9)18-22-17-10/h3-5H,6-7H2,1-2H3,(H,14,15,16)
• InChIKey: QTKYHVTZGMIXTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2114773
• LogD (pH = 7.4): 2.1631167
• Log P: 2.2121456
• 摩尔折射率: 88.7189 cm^3
• 极化性: 33.74929 Å^3
• 极化表面积: 87.66 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: 1
• Log P: 1.37
• LOG S: -2.81
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 5