4-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine

• ChemBase编号: 731994
• 分子式: C15H16N6
• 平均质量: 280.32774
• 单一同位素质量: 280.14364454
• SMILES: n1c(n(nc1c1ccncc1)CC)c1cc(ncc1)NC
• Canonical SMILES: CNc1nccc(c1)c1nc(nn1CC)c1ccncc1
• InChI: InChI=1S/C15H16N6/c1-3-21-15(12-6-9-18-13(10-12)16-2)19-14(20-21)11-4-7-17-8-5-11/h4-10H,3H2,1-2H3,(H,16,18)
• InChIKey: IUWNLAVFFCMQLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methylpyridin-2-amine
• IUPAC传统名: 4-[2-ethyl-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]-N-methylpyridin-2-amine
• 别名: 4-(1-ethyl-3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-N-methylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9024395
• LogD (pH = 7.4): 2.1409473
• Log P: 2.145076
• 摩尔折射率: 115.5903 cm^3
• 极化性: 31.59412 Å^3
• 极化表面积: 68.52 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: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.57
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4