1-(furan-2-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 630419
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C(=O)(N1CCN(Cc2occc2)CC1)c1ccc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cc[nH]n1)N1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C19H20N4O2/c24-19(16-5-3-15(4-6-16)18-7-8-20-21-18)23-11-9-22(10-12-23)14-17-2-1-13-25-17/h1-8,13H,9-12,14H2,(H,20,21)
• InChIKey: RUTCGIUWYWPFFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 1-(furan-2-ylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 1-(2-furylmethyl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.386489
• LogD (pH = 7.4): 2.2079391
• Log P: 2.2403374
• 摩尔折射率: 96.435 cm^3
• 极化性: 37.376896 Å^3
• 极化表面积: 65.37 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: 0.95
• LOG S: -2.46
• 极化表面积: 65.37 Å^2
• 可自由旋转的化学键: 4