1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine

• ChemBase编号: 460661
• 分子式: C20H22FN5
• 平均质量: 351.4205832
• 单一同位素质量: 351.18592395
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCN(c2c(cncc2)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCN(CC1)c1ccncc1C)n1cccn1
• InChI: InChI=1S/C20H22FN5/c1-16-14-22-7-5-19(16)25-11-9-24(10-12-25)15-17-13-18(21)3-4-20(17)26-8-2-6-23-26/h2-8,13-14H,9-12,15H2,1H3
• InChIKey: HLDJUJUASAOWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• IUPAC传统名: 1-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-4-(3-methylpyridin-4-yl)piperazine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-4-(3-methylpyridin-4-yl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.08

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48714274
• LogD (pH = 7.4): 2.0397155
• Log P: 3.1771517
• 摩尔折射率: 102.6117 cm^3
• 极化性: 38.651745 Å^3
• 极化表面积: 37.19 Å^2