6-methyl-3-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 366160
• 分子式: C23H17N5O
• 平均质量: 379.41398
• 单一同位素质量: 379.14331019
• SMILES: c1(n(nc(n1)c1ccccc1)c1ncccc1)c1c(=O)c2c([nH]c1)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)c(c[nH]2)c1nc(nn1c1ccccn1)c1ccccc1
• InChI: InChI=1S/C23H17N5O/c1-15-10-11-19-17(13-15)21(29)18(14-25-19)23-26-22(16-7-3-2-4-8-16)27-28(23)20-9-5-6-12-24-20/h2-14H,1H3,(H,25,29)
• InChIKey: MLJJBDGJEYKNBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-phenyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 6-methyl-3-[5-phenyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-quinolin-4-one
• 别名: 6-methyl-3-(3-phenyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.819941
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 5.849979
• LogD (pH = 7.4): 5.8345685
• Log P: 5.850204
• 摩尔折射率: 125.0927 cm^3
• 极化性: 42.41529 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.45
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3