2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4H-chromen-4-one

• ChemBase编号: 333516
• 分子式: C20H16N4O2
• 平均质量: 344.36664
• 单一同位素质量: 344.12732577
• SMILES: c1(n(nc(n1)C1CC1)c1c(cncc1)C)c1cc(=O)c2c(o1)cccc2
• Canonical SMILES: Cc1cnccc1n1nc(nc1c1cc(=O)c2c(o1)cccc2)C1CC1
• InChI: InChI=1S/C20H16N4O2/c1-12-11-21-9-8-15(12)24-20(22-19(23-24)13-6-7-13)18-10-16(25)14-4-2-3-5-17(14)26-18/h2-5,8-11,13H,6-7H2,1H3
• InChIKey: RUYWRJDXHLJBER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4H-chromen-4-one
• IUPAC传统名: 2-[5-cyclopropyl-2-(3-methylpyridin-4-yl)-1,2,4-triazol-3-yl]chromen-4-one
• 别名: 2-[3-cyclopropyl-1-(3-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-4H-chromen-4-one

理论计算性质

JChem

• Acid pKa: 14.056918
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8975853
• LogD (pH = 7.4): 2.5029392
• Log P: 2.8840015
• 摩尔折射率: 98.8921 cm^3
• 极化性: 37.04744 Å^3
• 极化表面积: 69.9 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: 5
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.33
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 3