3-[2-(dimethylamino)phenyl]-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

• ChemBase编号: 674176
• 分子式: C13H19N5
• 平均质量: 245.32346
• 单一同位素质量: 245.16404563
• SMILES: n1c(nn(c1N(C)C)C)c1c(N(C)C)cccc1
• Canonical SMILES: CN(c1nc(nn1C)c1ccccc1N(C)C)C
• InChI: InChI=1S/C13H19N5/c1-16(2)11-9-7-6-8-10(11)12-14-13(17(3)4)18(5)15-12/h6-9H,1-5H3
• InChIKey: YFYQIPFVWLRNOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)phenyl]-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 5-[2-(dimethylamino)phenyl]-N,N,2-trimethyl-1,2,4-triazol-3-amine
• 别名: 3-[2-(dimethylamino)phenyl]-N,N,1-trimethyl-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.119045
• LogD (pH = 7.4): 3.1210961
• Log P: 3.1211221
• 摩尔折射率: 97.8771 cm^3
• 极化性: 27.926533 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.31
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3