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

• ChemBase编号: 759207
• 分子式: C18H22N6O
• 平均质量: 338.40688
• 单一同位素质量: 338.18550935
• SMILES: c1(c2n[nH]c(c2)c2ccc(cc2)C)nc(no1)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C18H22N6O/c1-13-3-5-14(6-4-13)15-11-16(21-20-15)18-19-17(22-25-18)12-24-9-7-23(2)8-10-24/h3-6,11H,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: MTEIYHJCVDMYGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.609995
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.66472095
• LogD (pH = 7.4): 2.3569207
• Log P: 2.689253
• 摩尔折射率: 109.2495 cm^3
• 极化性: 38.63514 Å^3
• 极化表面积: 74.08 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: 1.88
• LOG S: -2.26
• 极化表面积: 74.08 Å^2
• 可自由旋转的化学键: 4