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

• ChemBase编号: 821694
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: c1(noc(c1)C)C(=O)N1CCC(n2c(NC(=O)CCc3ccccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1noc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H25N5O3/c1-16-15-19(25-30-16)22(29)26-13-10-18(11-14-26)27-20(9-12-23-27)24-21(28)8-7-17-5-3-2-4-6-17/h2-6,9,12,15,18H,7-8,10-11,13-14H2,1H3,(H,24,28)
• InChIKey: YLFHADQSFYTPQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.518038
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.064773
• LogD (pH = 7.4): 2.0648465
• Log P: 2.0648477
• 摩尔折射率: 125.0131 cm^3
• 极化性: 42.150444 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -6.44
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6