(2,1,3-benzothiadiazol-5-ylmethyl)(methyl)[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amine

• ChemBase编号: 655774
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: n1n(cc(n1)CN(Cc1cc2c(nsn2)cc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1nnn(c1)c1ccccc1)Cc1ccc2c(c1)nsn2
• InChI: InChI=1S/C17H16N6S/c1-22(10-13-7-8-16-17(9-13)20-24-19-16)11-14-12-23(21-18-14)15-5-3-2-4-6-15/h2-9,12H,10-11H2,1H3
• InChIKey: LEYGROHDPQESHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5306776
• LogD (pH = 7.4): 3.51787
• Log P: 3.5691593
• 摩尔折射率: 95.8922 cm^3
• 极化性: 37.637928 Å^3
• 极化表面积: 59.73 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: 0
• Log P: 3.19
• LOG S: -3.37
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5