3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-one

• ChemBase编号: 589429
• 分子式: C21H19FN4O3
• 平均质量: 394.3989632
• 单一同位素质量: 394.14411871
• SMILES: N1(C(=O)c2n[nH]c(c2)COc2ccccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C1NCCN(C1c1ccc(cc1)F)C(=O)c1n[nH]c(c1)COc1ccccc1
• InChI: InChI=1S/C21H19FN4O3/c22-15-8-6-14(7-9-15)19-20(27)23-10-11-26(19)21(28)18-12-16(24-25-18)13-29-17-4-2-1-3-5-17/h1-9,12,19H,10-11,13H2,(H,23,27)(H,24,25)
• InChIKey: QFGMEOUCFAPAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-one
• IUPAC传统名: 3-(4-fluorophenyl)-4-[5-(phenoxymethyl)-1H-pyrazole-3-carbonyl]piperazin-2-one
• 别名: 3-(4-fluorophenyl)-4-{[5-(phenoxymethyl)-1H-pyrazol-3-yl]carbonyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.061541
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.250386
• LogD (pH = 7.4): 2.2494762
• Log P: 2.2503986
• 摩尔折射率: 104.6073 cm^3
• 极化性: 39.239613 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.85
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5