N-ethyl-3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]aniline

• ChemBase编号: 427795
• 分子式: C13H18N4
• 平均质量: 230.30882
• 单一同位素质量: 230.1531466
• SMILES: n1(cnnc1)CCN(c1cc(ccc1)C)CC
• Canonical SMILES: CCN(c1cccc(c1)C)CCn1cnnc1
• InChI: InChI=1S/C13H18N4/c1-3-17(8-7-16-10-14-15-11-16)13-6-4-5-12(2)9-13/h4-6,9-11H,3,7-8H2,1-2H3
• InChIKey: YUJRGTODNGASTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]aniline
• IUPAC传统名: N-ethyl-3-methyl-N-[2-(1,2,4-triazol-4-yl)ethyl]aniline
• 别名: N-ethyl-3-methyl-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8550869
• LogD (pH = 7.4): 1.897427
• Log P: 1.8979943
• 摩尔折射率: 72.4331 cm^3
• 极化性: 26.047384 Å^3
• 极化表面积: 33.95 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: 2
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.52
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5