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

• ChemBase编号: 725666
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c2nc(nn2CC(O)CC)c2cnccc2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: CCC(Cn1nc(nc1c1cn(C)c2c(c1=O)cccc2)c1cccnc1)O
• InChI: InChI=1S/C21H21N5O2/c1-3-15(27)12-26-21(23-20(24-26)14-7-6-10-22-11-14)17-13-25(2)18-9-5-4-8-16(18)19(17)28/h4-11,13,15,27H,3,12H2,1-2H3
• InChIKey: YZVQEWXUVMGAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.7231655
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9746013
• LogD (pH = 7.4): 2.9812438
• Log P: 2.9813292
• 摩尔折射率: 129.7496 cm^3
• 极化性: 40.789196 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.79
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5