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

• ChemBase编号: 645503
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: n1c(nn(c1N(C)C)CC)c1c(n2nccc2)cc(cc1)C
• Canonical SMILES: CCn1nc(nc1N(C)C)c1ccc(cc1n1cccn1)C
• InChI: InChI=1S/C16H20N6/c1-5-21-16(20(3)4)18-15(19-21)13-8-7-12(2)11-14(13)22-10-6-9-17-22/h6-11H,5H2,1-4H3
• InChIKey: GKZJMJKKVVLLKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N,N-dimethyl-3-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-5-amine
• IUPAC传统名: 2-ethyl-N,N-dimethyl-5-[4-methyl-2-(pyrazol-1-yl)phenyl]-1,2,4-triazol-3-amine
• 别名: 1-ethyl-N,N-dimethyl-3-[4-methyl-2-(1H-pyrazol-1-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): 3.7624772
• LogD (pH = 7.4): 3.7626102
• Log P: 3.7626119
• 摩尔折射率: 111.6 cm^3
• 极化性: 33.799015 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: 2.93
• LOG S: -3.86
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 4