1-(4-methylphenyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one

• ChemBase编号: 678785
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C20H20N4O3/c1-15-3-5-16(6-4-15)24-12-11-22(14-19(24)25)20(26)18-8-7-17(27-18)13-23-10-2-9-21-23/h2-10H,11-14H2,1H3
• InChIKey: HWZJTWRASCXOCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.292581
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5219488
• LogD (pH = 7.4): 1.5220654
• Log P: 1.522067
• 摩尔折射率: 111.2642 cm^3
• 极化性: 37.418854 Å^3
• 极化表面积: 71.58 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: 0
• Log P: 1.15
• LOG S: -2.84
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 4