2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

• ChemBase编号: 529612
• 分子式: C17H20FN5O2
• 平均质量: 345.3714032
• 单一同位素质量: 345.16010313
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1C(C(=O)NCC1)CC(=O)NC
• Canonical SMILES: CNC(=O)CC1N(CCNC1=O)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C17H20FN5O2/c1-19-15(24)8-14-17(25)20-6-7-23(14)10-12-9-21-22-16(12)11-2-4-13(18)5-3-11/h2-5,9,14H,6-8,10H2,1H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: FLUYYMZZVUFFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• IUPAC传统名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: 2-(1-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

Provided by Chembridge

• LOG S: -2.56
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 3
• Log P: 0.98

JChem

• 摩尔折射率: 91.3514 cm^3
• 极化性: 35.69857 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.580053
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.44954473
• LogD (pH = 7.4): 0.42396545
• Log P: 0.4614818