3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 771806
• 分子式: C15H13N5O
• 平均质量: 279.29662
• 单一同位素质量: 279.11201006
• SMILES: c1(c2nc(n[nH]2)C2CC2)c(=O)[nH]c(cc1)c1ccncc1
• Canonical SMILES: O=c1[nH]c(ccc1c1[nH]nc(n1)C1CC1)c1ccncc1
• InChI: InChI=1S/C15H13N5O/c21-15-11(14-18-13(19-20-14)10-1-2-10)3-4-12(17-15)9-5-7-16-8-6-9/h3-8,10H,1-2H2,(H,17,21)(H,18,19,20)
• InChIKey: VPSDIVZXFIOQFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-6-(pyridin-4-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)-6-(pyridin-4-yl)-1H-pyridin-2-one
• 别名: 5-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-2,4'-bipyridin-6(1H)-one

理论计算性质

JChem

• Acid pKa: 6.5568686
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.86796325
• LogD (pH = 7.4): 0.20657197
• Log P: 0.88919866
• 摩尔折射率: 80.3859 cm^3
• 极化性: 29.021921 Å^3
• 极化表面积: 83.56 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: 2
• Log P: -0.27
• LOG S: -2.32
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 3