5-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 700678
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(Cc2nc(no2)c2occc2)CC1
• Canonical SMILES: O=c1[nH]nc(c(c1)N1CCN(CC1)Cc1onc(n1)c1ccco1)c1ccccc1
• InChI: InChI=1S/C21H20N6O3/c28-18-13-16(20(24-23-18)15-5-2-1-3-6-15)27-10-8-26(9-11-27)14-19-22-21(25-30-19)17-7-4-12-29-17/h1-7,12-13H,8-11,14H2,(H,23,28)
• InChIKey: OZCRWZKOFXUQIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-6-phenyl-2H-pyridazin-3-one
• 别名: 5-(4-{[3-(2-furyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.242933
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5629655
• LogD (pH = 7.4): 2.3663032
• Log P: 2.3976946
• 摩尔折射率: 122.8054 cm^3
• 极化性: 41.677193 Å^3
• 极化表面积: 100.0 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: 1.74
• LOG S: -3.63
• 极化表面积: 104.29 Å^2
• 可自由旋转的化学键: 5