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

• ChemBase编号: 760444
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C22H25FN4/c1-17-5-2-3-6-19(17)15-26-9-11-27(12-10-26)16-20-14-24-25-22(20)18-7-4-8-21(23)13-18/h2-8,13-14H,9-12,15-16H2,1H3,(H,24,25)
• InChIKey: KYXOWIRPTVOHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.41691
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5952077
• LogD (pH = 7.4): 3.3454378
• Log P: 4.479618
• 摩尔折射率: 108.9726 cm^3
• 极化性: 42.494427 Å^3
• 极化表面积: 35.16 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -3.36
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 5