2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyrimidine

• ChemBase编号: 605901
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: c1(N2CCN(C(=O)c3ccc(c4n[nH]cc4)cc3)CC2)ncccn1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C18H18N6O/c25-17(15-4-2-14(3-5-15)16-6-9-21-22-16)23-10-12-24(13-11-23)18-19-7-1-8-20-18/h1-9H,10-13H2,(H,21,22)
• InChIKey: AJLSMHZZPVAPFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyrimidine
• 别名: 2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0997453
• LogD (pH = 7.4): 2.1019847
• Log P: 2.1020133
• 摩尔折射率: 96.5403 cm^3
• 极化性: 36.495544 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3