3-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one

• ChemBase编号: 606108
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(N2CCN(Cc3cc(n4nccc4)ccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c25-18-17(19-6-7-20-18)23-11-9-22(10-12-23)14-15-3-1-4-16(13-15)24-8-2-5-21-24/h1-8,13H,9-12,14H2,(H,20,25)
• InChIKey: RSMALQYWBLMTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-(4-{[3-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)-1H-pyrazin-2-one
• 别名: 3-{4-[3-(1H-pyrazol-1-yl)benzyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463269
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1992623
• LogD (pH = 7.4): 0.51766646
• Log P: 1.02328
• 摩尔折射率: 96.5579 cm^3
• 极化性: 36.873596 Å^3
• 极化表面积: 65.76 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: 4
• 质子供体: 1
• Log P: 0.11
• LOG S: -3.06
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 4