1-ethyl-4-[1-(4-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 426241
• 分子式: C18H16FN7O
• 平均质量: 365.3643432
• 单一同位素质量: 365.14003639
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1ccc(cc1)F)c1cc(=O)n(cc1)CC
• Canonical SMILES: CCn1ccc(cc1=O)c1nc(nn1c1ccc(cc1)F)Cn1cncn1
• InChI: InChI=1S/C18H16FN7O/c1-2-24-8-7-13(9-17(24)27)18-22-16(10-25-12-20-11-21-25)23-26(18)15-5-3-14(19)4-6-15/h3-9,11-12H,2,10H2,1H3
• InChIKey: HIWZNNKUOMZYQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.151289
• LogD (pH = 7.4): 2.151499
• Log P: 2.151502
• 摩尔折射率: 111.4978 cm^3
• 极化性: 36.463306 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.02
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 5