4-{[5-(3-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

• ChemBase编号: 852374
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2nc(no2)CC2CCN(CC2)CCC)[nH]nc(c1)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)C
• InChI: InChI=1S/C15H23N5O/c1-3-6-20-7-4-12(5-8-20)10-14-16-15(21-19-14)13-9-11(2)17-18-13/h9,12H,3-8,10H2,1-2H3,(H,17,18)
• InChIKey: UQRCKOYTIRURPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(3-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(5-methyl-2H-pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(3-methyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• Acid pKa: 9.817599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2580446
• LogD (pH = 7.4): 0.18461637
• Log P: 1.5809639
• 摩尔折射率: 94.1305 cm^3
• 极化性: 31.588074 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.25
• LOG S: -2.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5