4-[(4-methylphenyl)methyl]-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one

• ChemBase编号: 789115
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(nc(CC2N(Cc3ccc(cc3)C)CCNC2=O)on1)c1nnccc1
• Canonical SMILES: O=C1NCCN(C1Cc1onc(n1)c1cccnn1)Cc1ccc(cc1)C
• InChI: InChI=1S/C19H20N6O2/c1-13-4-6-14(7-5-13)12-25-10-9-20-19(26)16(25)11-17-22-18(24-27-17)15-3-2-8-21-23-15/h2-8,16H,9-12H2,1H3,(H,20,26)
• InChIKey: MNUXHWBCGUZOTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methylphenyl)methyl]-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methylphenyl)methyl]-3-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-2-one
• 别名: 4-(4-methylbenzyl)-3-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.618865
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4756269
• LogD (pH = 7.4): 1.5799853
• Log P: 1.6505369
• 摩尔折射率: 112.2223 cm^3
• 极化性: 38.37233 Å^3
• 极化表面积: 97.04 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: 7
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.44
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 5