4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-9,10-dihydroacridin-9-one

• ChemBase编号: 768265
• 分子式: C22H17N5O
• 平均质量: 367.40328
• 单一同位素质量: 367.14331019
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1c2[nH]c3c(c(=O)c2ccc1)cccc3
• Canonical SMILES: Cc1nn(c(n1)c1cccc2c1[nH]c1ccccc1c2=O)c1ccnc(c1)C
• InChI: InChI=1S/C22H17N5O/c1-13-12-15(10-11-23-13)27-22(24-14(2)26-27)18-8-5-7-17-20(18)25-19-9-4-3-6-16(19)21(17)28/h3-12H,1-2H3,(H,25,28)
• InChIKey: CDXLHTQYLOAXQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-9,10-dihydroacridin-9-one
• IUPAC传统名: 4-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-10H-acridin-9-one
• 别名: 4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]acridin-9(10H)-one

理论计算性质

JChem

• Acid pKa: 15.081087
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3144712
• LogD (pH = 7.4): 4.1196756
• Log P: 4.800958
• 摩尔折射率: 118.7581 cm^3
• 极化性: 41.49261 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.36
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2