3-(4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 315968
• 分子式: C18H24FN5O
• 平均质量: 345.4144632
• 单一同位素质量: 345.19648863
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1ccccc1F)C
• InChI: InChI=1S/C18H24FN5O/c1-22-12-14(18(21-22)15-4-2-3-5-16(15)19)13-24-10-8-23(9-11-24)7-6-17(20)25/h2-5,12H,6-11,13H2,1H3,(H2,20,25)
• InChIKey: HGLAOMSFDIUSRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.515556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5547113
• LogD (pH = 7.4): 0.20564522
• Log P: 1.2734532
• 摩尔折射率: 107.141 cm^3
• 极化性: 37.762184 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.62
• LOG S: -0.86
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 6