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

• ChemBase编号: 341987
• 分子式: C25H25FN6O
• 平均质量: 444.5040032
• 单一同位素质量: 444.20738767
• SMILES: c1(n(ncc1)C1CCN(Cc2c(n[nH]c2)c2ccccc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H25FN6O/c26-21-8-4-7-19(15-21)25(33)29-23-9-12-28-32(23)22-10-13-31(14-11-22)17-20-16-27-30-24(20)18-5-2-1-3-6-18/h1-9,12,15-16,22H,10-11,13-14,17H2,(H,27,30)(H,29,33)
• InChIKey: BGUZDBAHHHZLJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.054396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8531727
• LogD (pH = 7.4): 2.5824585
• Log P: 3.8135226
• 摩尔折射率: 138.4799 cm^3
• 极化性: 48.507313 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 3.08
• LOG S: -5.68
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6