1-propyl-4-[(5-{pyrazolo[1,5-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 392825
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)nn2c(c1)cccc2
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cc2n(n1)cccc2
• InChI: InChI=1S/C18H23N5O/c1-2-8-22-10-6-14(7-11-22)12-17-19-18(24-21-17)16-13-15-5-3-4-9-23(15)20-16/h3-5,9,13-14H,2,6-8,10-12H2,1H3
• InChIKey: RHBGUOMBLFWADZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-propyl-4-[(5-{pyrazolo[1,5-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-propyl-4-[(5-{pyrazolo[1,5-a]pyridin-2-yl}-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 2-{3-[(1-propylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39745495
• LogD (pH = 7.4): 1.8433166
• Log P: 3.854183
• 摩尔折射率: 115.522 cm^3
• 极化性: 36.65337 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -3.43
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 5