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

• ChemBase编号: 676969
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(c(c2)C)C)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)Cc1oc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C24H30N4O3/c1-17-15-21(31-18(17)2)16-27-13-10-20(11-14-27)28-22(9-12-25-28)26-24(29)23(30-3)19-7-5-4-6-8-19/h4-9,12,15,20,23H,10-11,13-14,16H2,1-3H3,(H,26,29)
• InChIKey: DCJKICJJYWAIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 3.0
• LOG S: -5.54
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6

JChem

• LogD (pH = 5.5): 0.26177704
• LogD (pH = 7.4): 2.030922
• Log P: 3.0149238
• 摩尔折射率: 132.5345 cm^3
• 极化性: 45.89408 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.7077055
• 质子受体: 4
• 质子供体: 1