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

• ChemBase编号: 735078
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: C(=O)(N1CCN(c2nccnc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)N1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C18H18N6O/c25-18(15-3-1-14(2-4-15)16-5-6-21-22-16)24-11-9-23(10-12-24)17-13-19-7-8-20-17/h1-8,13H,9-12H2,(H,21,22)
• InChIKey: DZEAVGCMWKKNCT-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}pyrazine
• IUPAC传统名: 2-{4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-1-yl}pyrazine
• 别名: 2-{4-[4-(1H-pyrazol-3-yl)benzoyl]-1-piperazinyl}pyrazine

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): 1.5055941
• LogD (pH = 7.4): 1.5058471
• Log P: 1.5058504
• 摩尔折射率: 95.9297 cm^3
• 极化性: 36.492237 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: 0.04
• LOG S: -2.98
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3