1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine

• ChemBase编号: 778135
• 分子式: C15H23ClN6O
• 平均质量: 338.83572
• 单一同位素质量: 338.16218707
• SMILES: n1c(noc1C(C)C)N1CCN(Cc2c(n(nc2C)C)Cl)CC1
• Canonical SMILES: CC(c1onc(n1)N1CCN(CC1)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C15H23ClN6O/c1-10(2)14-17-15(19-23-14)22-7-5-21(6-8-22)9-12-11(3)18-20(4)13(12)16/h10H,5-9H2,1-4H3
• InChIKey: UKEJTFIUIDLNNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]piperazine
• IUPAC传统名: 1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine
• 别名: 1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-(5-isopropyl-1,2,4-oxadiazol-3-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6834905
• LogD (pH = 7.4): 2.2399094
• Log P: 2.2545667
• 摩尔折射率: 103.6543 cm^3
• 极化性: 33.91843 Å^3
• 极化表面积: 63.22 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: 5
• 质子供体: 0
• Log P: 0.93
• LOG S: -1.46
• 极化表面积: 63.22 Å^2
• 可自由旋转的化学键: 4