3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 731990
• 分子式: C21H18N6O
• 平均质量: 370.40722
• 单一同位素质量: 370.15420923
• SMILES: c1(oc(cc1)CN1CCN(c2c(C#N)nccn2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1ccc(o1)c1ccccc1C#N
• InChI: InChI=1S/C21H18N6O/c22-13-16-3-1-2-4-18(16)20-6-5-17(28-20)15-26-9-11-27(12-10-26)21-19(14-23)24-7-8-25-21/h1-8H,9-12,15H2
• InChIKey: VEPBGOULMIXSSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[5-(2-cyanophenyl)furan-2-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{[5-(2-cyanophenyl)-2-furyl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0638756
• LogD (pH = 7.4): 2.4022698
• Log P: 2.5375109
• 摩尔折射率: 105.6248 cm^3
• 极化性: 40.765488 Å^3
• 极化表面积: 92.98 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: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.88
• 极化表面积: 92.98 Å^2
• 可自由旋转的化学键: 4