2-(4-phenylpiperazin-1-yl)-5-[2-(1H-pyrazol-4-yl)ethyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 587567
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: n12c(nc(n1)N1CCN(CC1)c1ccccc1)[nH]c(cc2=O)CCc1c[nH]nc1
• Canonical SMILES: O=c1cc(CCc2c[nH]nc2)[nH]c2n1nc(n2)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C20H22N8O/c29-18-12-16(7-6-15-13-21-22-14-15)23-19-24-20(25-28(18)19)27-10-8-26(9-11-27)17-4-2-1-3-5-17/h1-5,12-14H,6-11H2,(H,21,22)(H,23,24,25)
• InChIKey: YNVKURQUYNEWAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-phenylpiperazin-1-yl)-5-[2-(1H-pyrazol-4-yl)ethyl]-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 2-(4-phenylpiperazin-1-yl)-5-[2-(1H-pyrazol-4-yl)ethyl]-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 2-(4-phenylpiperazin-1-yl)-5-[2-(1H-pyrazol-4-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.533271
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.144628
• LogD (pH = 7.4): 3.1459036
• Log P: 3.1462274
• 摩尔折射率: 115.8707 cm^3
• 极化性: 40.537426 Å^3
• 极化表面积: 94.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.41
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5