3-{5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

• ChemBase编号: 657997
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(nc(on1)CC1CCN(CC1)CCC)c1nnccc1
• Canonical SMILES: CCCN1CCC(CC1)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C15H21N5O/c1-2-8-20-9-5-12(6-10-20)11-14-17-15(19-21-14)13-4-3-7-16-18-13/h3-4,7,12H,2,5-6,8-11H2,1H3
• InChIKey: BOWSMWKFADKSHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• IUPAC传统名: 3-{5-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine
• 别名: 3-{5-[(1-propyl-4-piperidinyl)methyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5656748
• LogD (pH = 7.4): -0.03292356
• Log P: 1.8333925
• 摩尔折射率: 93.4343 cm^3
• 极化性: 31.244421 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.13
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5