4-{[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 751776
• 分子式: C16H17FN8O
• 平均质量: 356.3575832
• 单一同位素质量: 356.15093542
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc(F)ccc1)CN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)Cc1nc(nn1c1cccc(c1)F)Cn1cncn1
• InChI: InChI=1S/C16H17FN8O/c17-12-2-1-3-13(6-12)25-15(8-23-5-4-19-16(26)9-23)21-14(22-25)7-24-11-18-10-20-24/h1-3,6,10-11H,4-5,7-9H2,(H,19,26)
• InChIKey: LUQGZURMXYKYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-{[2-(3-fluorophenyl)-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]methyl}piperazin-2-one
• 别名: 4-{[1-(3-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]methyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 12.959528
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.13671577
• LogD (pH = 7.4): 0.14732562
• Log P: 0.14746398
• 摩尔折射率: 104.7152 cm^3
• 极化性: 34.75699 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: -0.46
• LOG S: -2.71
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5