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

• ChemBase编号: 768438
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H21N5O2/c1-23-8-6-12(7-9-23)10-17-19-18(25-22-17)15-11-14(20-21-15)13-4-2-3-5-16(13)24/h2-5,11-12,24H,6-10H2,1H3,(H,20,21)
• InChIKey: PXBDVHZUQGLUIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.453083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24566452
• LogD (pH = 7.4): 1.4435768
• Log P: 2.1227252
• 摩尔折射率: 107.0115 cm^3
• 极化性: 37.698895 Å^3
• 极化表面积: 91.07 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: 2
• Log P: 1.6
• LOG S: -1.45
• 极化表面积: 91.07 Å^2
• 可自由旋转的化学键: 4