N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-[(4-ethylpiperazin-1-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 529352
• 分子式: C19H30N6O2
• 平均质量: 374.4805
• 单一同位素质量: 374.24302423
• SMILES: c1(noc(c1)CN1CCN(CC1)CC)C(=O)NCc1cc(n[nH]1)C(C)(C)C
• Canonical SMILES: CCN1CCN(CC1)Cc1onc(c1)C(=O)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H30N6O2/c1-5-24-6-8-25(9-7-24)13-15-11-16(23-27-15)18(26)20-12-14-10-17(22-21-14)19(2,3)4/h10-11H,5-9,12-13H2,1-4H3,(H,20,26)(H,21,22)
• InChIKey: SIHSNVRDUBEAHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.200377
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5358358
• LogD (pH = 7.4): 1.1957985
• Log P: 1.7428482
• 摩尔折射率: 106.7934 cm^3
• 极化性: 39.911514 Å^3
• 极化表面积: 90.29 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: -0.17
• LOG S: -3.09
• 极化表面积: 90.29 Å^2
• 可自由旋转的化学键: 7