1-{2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethan-1-one

• ChemBase编号: 630053
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: n1(c2ncc(c3c(C(=O)C)cccc3)c(c2)C)cnnc1
• Canonical SMILES: Cc1cc(ncc1c1ccccc1C(=O)C)n1cnnc1
• InChI: InChI=1S/C16H14N4O/c1-11-7-16(20-9-18-19-10-20)17-8-15(11)14-6-4-3-5-13(14)12(2)21/h3-10H,1-2H3
• InChIKey: QARLYTRBWXIEFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethan-1-one
• IUPAC传统名: 1-{2-[4-methyl-6-(1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethanone
• 别名: 1-{2-[4-methyl-6-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.9000435
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8478037
• LogD (pH = 7.4): 1.8707371
• Log P: 1.8710381
• 摩尔折射率: 92.9594 cm^3
• 极化性: 31.419939 Å^3
• 极化表面积: 60.67 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: 1.4
• LOG S: -2.43
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 3