3-fluoro-N-[1-(1-{[5-(2-methylpropyl)-1H-pyrazol-3-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase编号: 531009
• 分子式: C23H29FN6O
• 平均质量: 424.5143632
• 单一同位素质量: 424.2386878
• SMILES: c1(n(ncc1)C1CCN(Cc2n[nH]c(c2)CC(C)C)CC1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1[nH]nc(c1)CN1CCC(CC1)n1nccc1NC(=O)c1cccc(c1)F)C
• InChI: InChI=1S/C23H29FN6O/c1-16(2)12-19-14-20(28-27-19)15-29-10-7-21(8-11-29)30-22(6-9-25-30)26-23(31)17-4-3-5-18(24)13-17/h3-6,9,13-14,16,21H,7-8,10-12,15H2,1-2H3,(H,26,31)(H,27,28)
• InChIKey: YOGGARLOHVALFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.04913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6633446
• LogD (pH = 7.4): 3.1223886
• Log P: 3.3155901
• 摩尔折射率: 132.0168 cm^3
• 极化性: 44.867035 Å^3
• 极化表面积: 78.84 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: 5
• 质子供体: 2
• Log P: 3.01
• LOG S: -6.07
• 极化表面积: 78.84 Å^2
• 可自由旋转的化学键: 6