N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide

• ChemBase编号: 528866
• 分子式: C23H22FN5O3S
• 平均质量: 467.5158832
• 单一同位素质量: 467.14273881
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)CSc2ccccc2)C(C(=O)NCC1)c1ccc(cc1)F
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)N1CCNC(=O)C1c1ccc(cc1)F)CSc1ccccc1
• InChI: InChI=1S/C23H22FN5O3S/c24-17-8-6-16(7-9-17)22-23(32)25-10-11-29(22)21(31)14-28-13-18(12-26-28)27-20(30)15-33-19-4-2-1-3-5-19/h1-9,12-13,22H,10-11,14-15H2,(H,25,32)(H,27,30)
• InChIKey: HAQAUZSJVHTKCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• IUPAC传统名: N-(1-{2-[2-(4-fluorophenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}pyrazol-4-yl)-2-(phenylsulfanyl)acetamide
• 别名: N-(1-{2-[2-(4-fluorophenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(phenylthio)acetamide

理论计算性质

JChem

• 摩尔折射率: 135.3388 cm^3
• 极化性: 46.704468 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.520111
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5509728
• LogD (pH = 7.4): 1.5509589
• Log P: 1.5509903

Provided by Chembridge

• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -3.87