1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 479883
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2CCC(C(=O)Nc3cc(c4[nH]ncc4)ccc3)CC2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1ccn[nH]1
• InChI: InChI=1S/C21H23N5O3/c1-2-16-13-19(29-25-16)21(28)26-10-7-14(8-11-26)20(27)23-17-5-3-4-15(12-17)18-6-9-22-24-18/h3-6,9,12-14H,2,7-8,10-11H2,1H3,(H,22,24)(H,23,27)
• InChIKey: VPZDLHKXMWJXSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(3-ethyl-1,2-oxazole-5-carbonyl)-N-[3-(2H-pyrazol-3-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-[(3-ethylisoxazol-5-yl)carbonyl]-N-[3-(1H-pyrazol-5-yl)phenyl]piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.934146
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7663558
• LogD (pH = 7.4): 1.7664994
• Log P: 1.7665138
• 摩尔折射率: 110.828 cm^3
• 极化性: 41.623653 Å^3
• 极化表面积: 104.12 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: 5
• 质子供体: 2
• Log P: 0.45
• LOG S: -2.44
• 极化表面积: 104.12 Å^2
• 可自由旋转的化学键: 5