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

• ChemBase编号: 488900
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1c1ccc(c2n[nH]cc2)cc1)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1noc(n1)c1ccc(cc1)c1cc[nH]n1
• InChI: InChI=1S/C16H17N5O2/c1-3-13(4-2-12(1)14-5-6-17-19-14)16-18-15(20-23-16)11-21-7-9-22-10-8-21/h1-6H,7-11H2,(H,17,19)
• InChIKey: XJQFMPDSKSSFAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.749392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2482193
• LogD (pH = 7.4): 2.3051822
• Log P: 2.3059587
• 摩尔折射率: 97.3552 cm^3
• 极化性: 34.16867 Å^3
• 极化表面积: 80.07 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: 1
• Log P: 1.79
• LOG S: -1.98
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4