4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 167605
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O)O
• Canonical SMILES: Oc1ccc(cc1)N1CCN(CC1)c1ccc(cc1)n1cn[nH]c1=O
• InChI: InChI=1S/C18H19N5O2/c24-17-7-5-15(6-8-17)22-11-9-21(10-12-22)14-1-3-16(4-2-14)23-13-19-20-18(23)25/h1-8,13,24H,9-12H2,(H,20,25)
• InChIKey: SROLAUXVBLEXLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-{4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl}-2H-1,2,4-triazol-3-one
• 别名: 2,4-Dihydro-4-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-3H-1,2,4-triazol-3-one

登记号

• CAS号: 79538-90-2
• PubChem SID: 162261738
• PubChem CID: 15125644

理论计算性质

• Acid pKa: 9.35088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7898526
• LogD (pH = 7.4): 2.8109233
• Log P: 2.8157957
• 摩尔折射率: 96.3075 cm^3
• 极化性: 35.461205 Å^3
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - D449060

An intermediate of SCH 51048, an antifungal agent.

参考文献

• Lovey, R.G., et al.: Bioorg. Med. Chem. Lett., 12, 1739 (2002)
• Lovey, R., et al.: J. Med. Chem., 35, 4221 (2002)