1-[(3-fluorophenyl)methyl]-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazin-2-one

• ChemBase编号: 718786
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H19FN4O2/c22-18-3-1-2-15(12-18)13-25-10-11-26(14-20(25)27)21(28)17-6-4-16(5-7-17)19-8-9-23-24-19/h1-9,12H,10-11,13-14H2,(H,23,24)
• InChIKey: FVTOANGNQYPZEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758819
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4223924
• LogD (pH = 7.4): 2.422539
• Log P: 2.422541
• 摩尔折射率: 103.9416 cm^3
• 极化性: 39.84882 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.87
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4