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

• ChemBase编号: 616828
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: n1(nc(cc1C)C)CC(NC(=O)c1noc(c1)COc1cnc(cc1)C)C
• Canonical SMILES: Cc1ccc(cn1)OCc1onc(c1)C(=O)NC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H23N5O3/c1-12-5-6-16(9-20-12)26-11-17-8-18(23-27-17)19(25)21-14(3)10-24-15(4)7-13(2)22-24/h5-9,14H,10-11H2,1-4H3,(H,21,25)
• InChIKey: SHXIZWAQCXRJFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-5-{[(6-methylpyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-5-{[(6-methyl-3-pyridinyl)oxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.285821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9638717
• LogD (pH = 7.4): 1.1720667
• Log P: 1.175546
• 摩尔折射率: 111.6434 cm^3
• 极化性: 37.630737 Å^3
• 极化表面积: 95.07 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: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.25
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7