2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 636481
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: n1c(noc1C1CCCC1)Cn1c(=O)cc(cn1)N1CCNCC1
• Canonical SMILES: O=c1cc(cnn1Cc1noc(n1)C1CCCC1)N1CCNCC1
• InChI: InChI=1S/C16H22N6O2/c23-15-9-13(21-7-5-17-6-8-21)10-18-22(15)11-14-19-16(24-20-14)12-3-1-2-4-12/h9-10,12,17H,1-8,11H2
• InChIKey: ZSEFLVYTNZNJOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-(piperazin-1-yl)pyridazin-3-one
• 别名: 2-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-5-piperazin-1-ylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1131885
• LogD (pH = 7.4): -0.5521082
• Log P: 0.98456705
• 摩尔折射率: 91.0885 cm^3
• 极化性: 33.37105 Å^3
• 极化表面积: 86.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.93
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 4