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

• ChemBase编号: 424311
• 分子式: C16H20F3N5O2
• 平均质量: 371.3575096
• 单一同位素质量: 371.15690957
• SMILES: c1(n(nc(n1)C)CC(F)(F)F)CC1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: FC(Cn1nc(nc1CC1N(CCNC1=O)Cc1ccc(o1)C)C)(F)F
• InChI: InChI=1S/C16H20F3N5O2/c1-10-3-4-12(26-10)8-23-6-5-20-15(25)13(23)7-14-21-11(2)22-24(14)9-16(17,18)19/h3-4,13H,5-9H2,1-2H3,(H,20,25)
• InChIKey: REVKJUZSBDGYQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.163121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8299414
• LogD (pH = 7.4): 1.3167225
• Log P: 1.3285152
• 摩尔折射率: 99.5121 cm^3
• 极化性: 32.36387 Å^3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.39
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 6