3-fluoro-N-(1-{1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]piperidin-4-yl}-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 418598
• 分子式: C21H24FN7O2
• 平均质量: 425.4593632
• 单一同位素质量: 425.19755126
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCCn2ncnc2)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C21H24FN7O2/c22-17-4-1-3-16(13-17)21(31)26-19-6-9-24-29(19)18-7-11-27(12-8-18)20(30)5-2-10-28-15-23-14-25-28/h1,3-4,6,9,13-15,18H,2,5,7-8,10-12H2,(H,26,31)
• InChIKey: GLCPQOLNLSBXCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.07117
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9199577
• LogD (pH = 7.4): 0.9202684
• Log P: 0.9202733
• 摩尔折射率: 136.7177 cm^3
• 极化性: 42.0696 Å^3
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.37
• LOG S: -5.15
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7