6-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 549256
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: n1c(noc1CCC1=NNC(=O)CC1)C1CCCC1
• Canonical SMILES: O=C1CCC(=NN1)CCc1onc(n1)C1CCCC1
• InChI: InChI=1S/C13H18N4O2/c18-11-7-5-10(15-16-11)6-8-12-14-13(17-19-12)9-3-1-2-4-9/h9H,1-8H2,(H,16,18)
• InChIKey: NVARUMMBNGHGFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[2-(3-cyclopentyl-1,2,4-oxadiazol-5-yl)ethyl]-4,5-dihydro-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 11.884646
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9456551
• LogD (pH = 7.4): 1.9456601
• Log P: 1.9456733
• 摩尔折射率: 69.9574 cm^3
• 极化性: 26.084457 Å^3
• 极化表面积: 80.38 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: 5
• 质子供体: 1
• Log P: 0.74
• LOG S: -1.75
• 极化表面积: 80.38 Å^2
• 可自由旋转的化学键: 4