5-[1-(2,5-dimethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 463634
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1c(ccc(c1)C)C)c1c(=O)[nH]cnc1
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1cnc[nH]c1=O)CCc1ccccc1)C
• InChI: InChI=1S/C22H21N5O/c1-15-8-9-16(2)19(12-15)27-21(18-13-23-14-24-22(18)28)25-20(26-27)11-10-17-6-4-3-5-7-17/h3-9,12-14H,10-11H2,1-2H3,(H,23,24,28)
• InChIKey: QNRZNRQENSSAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-dimethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-[2-(2,5-dimethylphenyl)-5-(2-phenylethyl)-1,2,4-triazol-3-yl]-3H-pyrimidin-4-one
• 别名: 5-[1-(2,5-dimethylphenyl)-3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.206839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.015666
• LogD (pH = 7.4): 5.0096107
• Log P: 5.015751
• 摩尔折射率: 110.354 cm^3
• 极化性: 41.580772 Å^3
• 极化表面积: 72.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.66
• LOG S: -5.03
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5