5-acetyl-3-(3-cyclopentyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 399896
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(c2c(=O)[nH]c(c(c2)C(=O)C)C)nc(nn1c1ccccc1)C1CCCC1
• Canonical SMILES: CC(=O)c1cc(c(=O)[nH]c1C)c1nc(nn1c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H22N4O2/c1-13-17(14(2)26)12-18(21(27)22-13)20-23-19(15-8-6-7-9-15)24-25(20)16-10-4-3-5-11-16/h3-5,10-12,15H,6-9H2,1-2H3,(H,22,27)
• InChIKey: RNSTZOYDUGWYCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-3-(3-cyclopentyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 5-acetyl-3-(5-cyclopentyl-2-phenyl-1,2,4-triazol-3-yl)-6-methyl-1H-pyridin-2-one
• 别名: 5-acetyl-3-(3-cyclopentyl-1-phenyl-1H-1,2,4-triazol-5-yl)-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.741821
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8023295
• LogD (pH = 7.4): 3.8021514
• Log P: 3.8023322
• 摩尔折射率: 106.1054 cm^3
• 极化性: 39.795048 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.39
• 极化表面积: 80.64 Å^2
• 可自由旋转的化学键: 4