5-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 759810
• 分子式: C18H19FN6O
• 平均质量: 354.3814632
• 单一同位素质量: 354.16043748
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CN1CCN(c2cc(=O)[nH]nc2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCN(CC1)c1cn[nH]c(=O)c1
• InChI: InChI=1S/C18H19FN6O/c19-15-3-1-13(2-4-15)18-14(10-20-23-18)12-24-5-7-25(8-6-24)16-9-17(26)22-21-11-16/h1-4,9-11H,5-8,12H2,(H,20,23)(H,22,26)
• InChIKey: HFMJEZSSZDMMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-2H-pyridazin-3-one
• 别名: 5-(4-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.380518
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8539431
• LogD (pH = 7.4): 0.8781692
• Log P: 1.4302046
• 摩尔折射率: 98.9858 cm^3
• 极化性: 37.209938 Å^3
• 极化表面积: 76.62 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: 4
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.54
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4