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

• ChemBase编号: 364777
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c1(noc(c1)C)C(=O)N1CCC(n2c(NC(=O)C(c3ccccc3)OC)ccn2)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C22H25N5O4/c1-15-14-18(25-31-15)22(29)26-12-9-17(10-13-26)27-19(8-11-23-27)24-21(28)20(30-2)16-6-4-3-5-7-16/h3-8,11,14,17,20H,9-10,12-13H2,1-2H3,(H,24,28)
• InChIKey: SSZFSLFZRSFVLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-2-phenylacetamide
• IUPAC传统名: 2-methoxy-N-{2-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-4-yl]pyrazol-3-yl}-2-phenylacetamide
• 别名: 2-methoxy-N-(1-{1-[(5-methyl-3-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-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): 1.5481774
• LogD (pH = 7.4): 1.5482441
• Log P: 1.5482471
• 摩尔折射率: 126.5015 cm^3
• 极化性: 42.867237 Å^3
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.28
• LOG S: -5.35
• 极化表面积: 102.49 Å^2
• 可自由旋转的化学键: 5