4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine

• ChemBase编号: 602563
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(oc(nn1)C)N1CCC(c2cc(n[nH]2)c2c(Cl)cccc2)CC1
• Canonical SMILES: Cc1nnc(o1)N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl
• InChI: InChI=1S/C17H18ClN5O/c1-11-19-22-17(24-11)23-8-6-12(7-9-23)15-10-16(21-20-15)13-4-2-3-5-14(13)18/h2-5,10,12H,6-9H2,1H3,(H,20,21)
• InChIKey: PZMRZUMEGMDGLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.489247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.924384
• LogD (pH = 7.4): 2.9245825
• Log P: 2.924585
• 摩尔折射率: 95.3227 cm^3
• 极化性: 35.97104 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.35
• LOG S: -4.9
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 3