1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-4-[3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 865555
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C17H20N6O2S/c1-11-3-4-15(26-11)13-9-14(20-19-13)17(24)23-7-5-22(6-8-23)10-16-18-12(2)25-21-16/h3-4,9H,5-8,10H2,1-2H3,(H,19,20)
• InChIKey: RTEQHOAZAFGNTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.96295
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7974325
• LogD (pH = 7.4): 1.8023239
• Log P: 1.8139206
• 摩尔折射率: 100.4353 cm^3
• 极化性: 37.864723 Å^3
• 极化表面积: 91.15 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: 0.48
• LOG S: -2.33
• 极化表面积: 91.15 Å^2
• 可自由旋转的化学键: 4