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

• ChemBase编号: 565342
• 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)c1c(cncc1)C)c1c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)c1nc(nn1c1ccncc1C)c1ccccc1
• InChI: InChI=1S/C23H17N5O/c1-15-14-24-12-11-20(15)28-23(26-22(27-28)16-7-3-2-4-8-16)18-13-21(29)25-19-10-6-5-9-17(18)19/h2-14H,1H3,(H,25,29)
• InChIKey: DXDSQEYFSPDCIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.459458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6526787
• LogD (pH = 7.4): 4.2258573
• Log P: 4.643039
• 摩尔折射率: 134.1403 cm^3
• 极化性: 43.096283 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.8
• LOG S: -5.21
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3