3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 436833
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C18H18N6O2/c25-17-16(9-14-10-19-11-21-14)24(8-7-20-17)18(26)13-3-1-12(2-4-13)15-5-6-22-23-15/h1-6,10-11,16H,7-9H2,(H,19,21)(H,20,25)(H,22,23)
• InChIKey: RWWUEYCPQQZNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• IUPAC传统名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one
• 别名: 3-(1H-imidazol-4-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.980833
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31424925
• LogD (pH = 7.4): 0.41787773
• Log P: 0.46813375
• 摩尔折射率: 95.7058 cm^3
• 极化性: 37.015472 Å^3
• 极化表面积: 106.77 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: 3
• Log P: -1.98
• LOG S: -1.37
• 极化表面积: 106.77 Å^2
• 可自由旋转的化学键: 4