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

• ChemBase编号: 549233
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(N2CCN(Cc3ccc(Cn4nccc4)cc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H22N6O/c26-19-18(20-7-8-21-19)24-12-10-23(11-13-24)14-16-2-4-17(5-3-16)15-25-9-1-6-22-25/h1-9H,10-15H2,(H,21,26)
• InChIKey: ORFZVMBULAJQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.463197
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0952994
• LogD (pH = 7.4): 0.61109763
• Log P: 1.0897948
• 摩尔折射率: 111.7122 cm^3
• 极化性: 37.960197 Å^3
• 极化表面积: 65.76 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: 1
• Log P: -0.23
• LOG S: -2.87
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 5