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

• ChemBase编号: 836592
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c2c(=O)n(c(c(c2)C)C)C)n(nc(n1)c1ccccc1)c1ncccc1
• Canonical SMILES: Cc1cc(c2nc(nn2c2ccccn2)c2ccccc2)c(=O)n(c1C)C
• InChI: InChI=1S/C21H19N5O/c1-14-13-17(21(27)25(3)15(14)2)20-23-19(16-9-5-4-6-10-16)24-26(20)18-11-7-8-12-22-18/h4-13H,1-3H3
• InChIKey: QYECSCFZDUGHDV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.110218
• LogD (pH = 7.4): 4.1102414
• Log P: 4.1102414
• 摩尔折射率: 118.0759 cm^3
• 极化性: 40.040302 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.8
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3