3-{4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one

• ChemBase编号: 578588
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: c1(N2CCN(Cc3sc(cc3)c3ccccc3)CC2)c(=O)[nH]ccn1
• Canonical SMILES: O=c1[nH]ccnc1N1CCN(CC1)Cc1ccc(s1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c24-19-18(20-8-9-21-19)23-12-10-22(11-13-23)14-16-6-7-17(25-16)15-4-2-1-3-5-15/h1-9H,10-14H2,(H,21,24)
• InChIKey: OUOLNQPVRKHVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl}-1,2-dihydropyrazin-2-one
• IUPAC传统名: 3-{4-[(5-phenylthiophen-2-yl)methyl]piperazin-1-yl}-1H-pyrazin-2-one
• 别名: 3-{4-[(5-phenyl-2-thienyl)methyl]piperazin-1-yl}pyrazin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.463931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.03597082
• LogD (pH = 7.4): 1.7990081
• Log P: 2.4942744
• 摩尔折射率: 100.0064 cm^3
• 极化性: 39.405968 Å^3
• 极化表面积: 47.94 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4