N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 435854
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(noc(c1)CN1CC(O)CCC1)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: OC1CCCN(C1)Cc1onc(c1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H25N5O3/c1-11-15(12(2)20-19-11)5-6-18-17(24)16-8-14(25-21-16)10-22-7-3-4-13(23)9-22/h8,13,23H,3-7,9-10H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: TXMWBBOIVBMQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-[(3-hydroxypiperidin-1-yl)methyl]isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.211598
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.3840822
• LogD (pH = 7.4): -0.049485486
• Log P: 0.083068125
• 摩尔折射率: 95.823 cm^3
• 极化性: 35.290607 Å^3
• 极化表面积: 107.28 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: 3
• Log P: -1.1
• LOG S: -2.1
• 极化表面积: 107.28 Å^2
• 可自由旋转的化学键: 6