4-(4-ethyl-1H-pyrazol-5-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 615831
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(noc1c1ccccc1)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-2-13-12-19-21-16(13)14-8-10-23(11-9-14)18-20-17(24-22-18)15-6-4-3-5-7-15/h3-7,12,14H,2,8-11H2,1H3,(H,19,21)
• InChIKey: PKZWDKRXFYMSGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• Acid pKa: 15.499599
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.837961
• LogD (pH = 7.4): 3.8382783
• Log P: 3.8382823
• 摩尔折射率: 106.22 cm^3
• 极化性: 35.253826 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.24
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4