N-methyl-N-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

• ChemBase编号: 609752
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(nc(on1)CN(C1CCCC1)C)c1nnccc1
• Canonical SMILES: CN(C1CCCC1)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C13H17N5O/c1-18(10-5-2-3-6-10)9-12-15-13(17-19-12)11-7-4-8-14-16-11/h4,7-8,10H,2-3,5-6,9H2,1H3
• InChIKey: NFNPPWSCRAXCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• IUPAC传统名: N-methyl-N-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine
• 别名: N-methyl-N-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}cyclopentanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0037302
• LogD (pH = 7.4): 0.779342
• Log P: 1.5413314
• 摩尔折射率: 83.7025 cm^3
• 极化性: 27.643337 Å^3
• 极化表面积: 67.94 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: 0
• Log P: 1.71
• LOG S: -1.54
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4