2-(2-oxo-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 330685
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: N1(C(=O)CN(Cc2sc(c3n[nH]cc3)cc2)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1=O)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H17N5OS/c20-11-14-3-1-2-4-17(14)24-10-9-23(13-19(24)25)12-15-5-6-18(26-15)16-7-8-21-22-16/h1-8H,9-10,12-13H2,(H,21,22)
• InChIKey: XZDJWJIMZWMKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-oxo-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(2-oxo-4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)benzonitrile
• 别名: 2-(2-oxo-4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}-1-piperazinyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 14.380874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2018306
• LogD (pH = 7.4): 2.6135662
• Log P: 2.6224122
• 摩尔折射率: 100.9567 cm^3
• 极化性: 39.37765 Å^3
• 极化表面积: 76.02 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: 2.1
• LOG S: -3.91
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4