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

• ChemBase编号: 863586
• 分子式: C21H24FN5
• 平均质量: 365.4471632
• 单一同位素质量: 365.20157401
• SMILES: n1(ncc(c1)CN1CCN(Cc2ncccc2C)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CN1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C21H24FN5/c1-17-4-3-7-23-21(17)16-26-10-8-25(9-11-26)14-18-13-24-27(15-18)20-6-2-5-19(22)12-20/h2-7,12-13,15H,8-11,14,16H2,1H3
• InChIKey: QTZVSEHYDXNLSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2983577
• LogD (pH = 7.4): 2.8501742
• Log P: 3.0919766
• 摩尔折射率: 106.2036 cm^3
• 极化性: 40.887512 Å^3
• 极化表面积: 37.19 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: 4
• 质子供体: 0
• Log P: 1.37
• LOG S: -0.73
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 5