N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide

• ChemBase编号: 625599
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)Cc1ccccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)Cc1ccccc1
• InChI: InChI=1S/C23H28N4O2/c1-2-20-8-9-21(29-20)17-26-14-11-19(12-15-26)27-22(10-13-24-27)25-23(28)16-18-6-4-3-5-7-18/h3-10,13,19H,2,11-12,14-17H2,1H3,(H,25,28)
• InChIKey: IUKVQUMIGPTCCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}-1H-pyrazol-5-yl)-2-phenylacetamide
• IUPAC传统名: N-(2-{1-[(5-ethylfuran-2-yl)methyl]piperidin-4-yl}pyrazol-3-yl)-2-phenylacetamide
• 别名: N-(1-{1-[(5-ethyl-2-furyl)methyl]-4-piperidinyl}-1H-pyrazol-5-yl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 13.40997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4605723
• LogD (pH = 7.4): 2.2347465
• Log P: 3.0960567
• 摩尔折射率: 125.9279 cm^3
• 极化性: 43.438908 Å^3
• 极化表面积: 63.3 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: 1
• Log P: 3.27
• LOG S: -6.07
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6