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

• ChemBase编号: 583877
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCC(n2c(NC(=O)C(C)(C)C)ccn2)CC1
• Canonical SMILES: O=C(C(C)(C)C)Nc1ccnn1C1CCN(CC1)C(=O)c1onc(c1)C(C)C
• InChI: InChI=1S/C20H29N5O3/c1-13(2)15-12-16(28-23-15)18(26)24-10-7-14(8-11-24)25-17(6-9-21-25)22-19(27)20(3,4)5/h6,9,12-14H,7-8,10-11H2,1-5H3,(H,22,27)
• InChIKey: QTDJODLZHSAWHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3784485
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.294883
• LogD (pH = 7.4): 2.294956
• Log P: 2.2949574
• 摩尔折射率: 118.2853 cm^3
• 极化性: 39.93938 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.09
• LOG S: -6.0
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4