N-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide

• ChemBase编号: 521716
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(C(=O)N2CCC(n3c(NC(=O)CCOc4ccccc4)ccn3)CC2)c(onc1C)C
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1c(C)noc1C)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O4/c1-16-22(17(2)32-26-16)23(30)27-13-9-18(10-14-27)28-20(8-12-24-28)25-21(29)11-15-31-19-6-4-3-5-7-19/h3-8,12,18H,9-11,13-15H2,1-2H3,(H,25,29)
• InChIKey: IKZWKUJRHBUSKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-phenoxypropanamide

理论计算性质

JChem

• Acid pKa: 13.469342
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2852917
• LogD (pH = 7.4): 1.2853739
• Log P: 1.2853754
• 摩尔折射率: 131.3152 cm^3
• 极化性: 44.611015 Å^3
• 极化表面积: 102.49 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: 1.11
• LOG S: -6.88
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7