2-[3-methyl-1-(3-methylphenyl)-1H-1,2,4-triazol-5-yl]pyridin-4-amine

• ChemBase编号: 690551
• 分子式: C15H15N5
• 平均质量: 265.3131
• 单一同位素质量: 265.13274551
• SMILES: c1(n(nc(n1)C)c1cc(ccc1)C)c1cc(N)ccn1
• Canonical SMILES: Cc1cccc(c1)n1nc(nc1c1nccc(c1)N)C
• InChI: InChI=1S/C15H15N5/c1-10-4-3-5-13(8-10)20-15(18-11(2)19-20)14-9-12(16)6-7-17-14/h3-9H,1-2H3,(H2,16,17)
• InChIKey: SEFAOJUKJCPPIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7264132
• LogD (pH = 7.4): 2.7600672
• Log P: 2.7605147
• 摩尔折射率: 90.5325 cm^3
• 极化性: 30.585722 Å^3
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.08
• LOG S: -3.77
• 极化表面积: 69.62 Å^2
• 可自由旋转的化学键: 2