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

• ChemBase编号: 371749
• 分子式: C23H27N5O4
• 平均质量: 437.49158
• 单一同位素质量: 437.20630437
• SMILES: c1(noc(c1)CC)C(=O)N1CCC(n2c(NC(=O)CCOc3ccccc3)ccn2)CC1
• Canonical SMILES: CCc1onc(c1)C(=O)N1CCC(CC1)n1nccc1NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C23H27N5O4/c1-2-18-16-20(26-32-18)23(30)27-13-9-17(10-14-27)28-21(8-12-24-28)25-22(29)11-15-31-19-6-4-3-5-7-19/h3-8,12,16-17H,2,9-11,13-15H2,1H3,(H,25,29)
• InChIKey: HCQNMNMLHUYMHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-3-phenoxypropanamide
• IUPAC传统名: N-{2-[1-(5-ethyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-3-phenoxypropanamide
• 别名: N-(1-{1-[(5-ethyl-3-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): 2.0623035
• LogD (pH = 7.4): 2.0623765
• Log P: 2.062378
• 摩尔折射率: 130.8757 cm^3
• 极化性: 44.69118 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.41
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 7