6-methyl-3-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 467100
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(n(nc(n1)CCc1ccccc1)c1ncccc1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1ccc(c(=O)[nH]1)c1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-15-10-12-17(21(27)23-15)20-24-18(13-11-16-7-3-2-4-8-16)25-26(20)19-9-5-6-14-22-19/h2-10,12,14H,11,13H2,1H3,(H,23,27)
• InChIKey: DRCNBJXRDLWCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[3-(2-phenylethyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[5-(2-phenylethyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-methyl-3-[3-(2-phenylethyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.303774
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0229583
• LogD (pH = 7.4): 4.0229344
• Log P: 4.022984
• 摩尔折射率: 107.4334 cm^3
• 极化性: 39.19622 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.06
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5