1-ethyl-N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-amine

• ChemBase编号: 385386
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(n(nc1c1cc(c2n(ncc2)C)ccc1)CC)N(C)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1cccc(c1)c1ccnn1C
• InChI: InChI=1S/C16H20N6/c1-5-22-16(20(2)3)18-15(19-22)13-8-6-7-12(11-13)14-9-10-17-21(14)4/h6-11H,5H2,1-4H3
• InChIKey: LEWJCEBCARGZHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-N,N-dimethyl-5-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-triazol-3-amine
• 别名: 1-ethyl-N,N-dimethyl-3-[3-(1-methyl-1H-pyrazol-5-yl)phenyl]-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): 3.1436002
• LogD (pH = 7.4): 3.1438081
• Log P: 3.1438107
• 摩尔折射率: 122.1142 cm^3
• 极化性: 34.476406 Å^3
• 极化表面积: 51.77 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: 3
• 质子供体: 0
• Log P: 2.0
• LOG S: -3.07
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4