1-{2-[1-(3,4-difluorophenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 424078
• 分子式: C19H17F2N5O
• 平均质量: 369.3679864
• 单一同位素质量: 369.14011663
• SMILES: n1n(c(nc1c1ncccc1)CCN1C(=O)CCC1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C1CCCN1CCc1nc(nn1c1ccc(c(c1)F)F)c1ccccn1
• InChI: InChI=1S/C19H17F2N5O/c20-14-7-6-13(12-15(14)21)26-17(8-11-25-10-3-5-18(25)27)23-19(24-26)16-4-1-2-9-22-16/h1-2,4,6-7,9,12H,3,5,8,10-11H2
• InChIKey: LATMAQLPEMWWOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(3,4-difluorophenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[2-(3,4-difluorophenyl)-5-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}pyrrolidin-2-one
• 别名: 1-{2-[1-(3,4-difluorophenyl)-3-pyridin-2-yl-1H-1,2,4-triazol-5-yl]ethyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9106333
• LogD (pH = 7.4): 2.9106333
• Log P: 2.9106333
• 摩尔折射率: 106.6444 cm^3
• 极化性: 36.78962 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 2.65
• LOG S: -4.16
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5