N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 434975
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(noc(c1)COc1cnc(cc1)C)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-6-14(10-20-12)26-11-15-8-16(24-27-15)18(25)21-9-13-7-17(23-22-13)19(2,3)4/h5-8,10H,9,11H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: REAQFSNGNQVZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.164683
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.868748
• LogD (pH = 7.4): 2.0745728
• Log P: 2.0780234
• 摩尔折射率: 100.9624 cm^3
• 极化性: 37.703587 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.23
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7