3-fluoro-N-[1-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 584324
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2cc(n3nccc3)ccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C25H25FN6O/c26-21-6-2-5-20(17-21)25(33)29-24-8-12-28-32(24)22-9-14-30(15-10-22)18-19-4-1-7-23(16-19)31-13-3-11-27-31/h1-8,11-13,16-17,22H,9-10,14-15,18H2,(H,29,33)
• InChIKey: QBSHNUBDKFUJED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.071188
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56908935
• LogD (pH = 7.4): 2.2872744
• Log P: 3.5620813
• 摩尔折射率: 138.39 cm^3
• 极化性: 47.830635 Å^3
• 极化表面积: 67.98 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: 6
• 质子供体: 1
• Log P: 3.24
• LOG S: -6.53
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6