4-{5-[1-(1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

• ChemBase编号: 583306
• 分子式: C14H16N6
• 平均质量: 268.31704
• 单一同位素质量: 268.14364454
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)C(n1cncc1)C
• Canonical SMILES: Cc1nn(c(n1)C(n1cncc1)C)c1ccnc(c1)C
• InChI: InChI=1S/C14H16N6/c1-10-8-13(4-5-16-10)20-14(17-12(3)18-20)11(2)19-7-6-15-9-19/h4-9,11H,1-3H3
• InChIKey: VROBCRVAKGJTKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[1-(1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine
• IUPAC传统名: 4-{5-[1-(imidazol-1-yl)ethyl]-3-methyl-1,2,4-triazol-1-yl}-2-methylpyridine
• 别名: 4-{5-[1-(1H-imidazol-1-yl)ethyl]-3-methyl-1H-1,2,4-triazol-1-yl}-2-methylpyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8534737
• LogD (pH = 7.4): 0.49686134
• Log P: 1.2702129
• 摩尔折射率: 76.9378 cm^3
• 极化性: 29.156603 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.01
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3