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

• ChemBase编号: 352691
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: c1(noc(c1)C1CC1)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: COC(C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1noc(c1)C1CC1)c1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-32-22(17-5-3-2-4-6-17)23(30)26-21-9-12-25-29(21)18-10-13-28(14-11-18)24(31)19-15-20(33-27-19)16-7-8-16/h2-6,9,12,15-16,18,22H,7-8,10-11,13-14H2,1H3,(H,26,30)
• InChIKey: VOMOTTBDZZTLAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.7076845
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9719467
• LogD (pH = 7.4): 1.9720135
• Log P: 1.9720163
• 摩尔折射率: 133.6949 cm^3
• 极化性: 45.814865 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: 0.72
• LOG S: -6.19
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6