N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 423787
• 分子式: C25H32N6O2
• 平均质量: 448.56058
• 单一同位素质量: 448.25867429
• SMILES: c1(nc(oc1)CN1CCN(CC1)C/C=C/c1ccccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1coc(n1)CN1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C25H32N6O2/c1-20-17-21(2)31(28-20)12-10-26-25(32)23-19-33-24(27-23)18-30-15-13-29(14-16-30)11-6-9-22-7-4-3-5-8-22/h3-9,17,19H,10-16,18H2,1-2H3,(H,26,32)/b9-6+
• InChIKey: UNIMIGQMNOYDAC-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-2-({4-[(2E)-3-phenylprop-2-en-1-yl]piperazin-1-yl}methyl)-1,3-oxazole-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-({4-[(2E)-3-phenyl-2-propen-1-yl]-1-piperazinyl}methyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.225312
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.48037097
• LogD (pH = 7.4): 1.9400089
• Log P: 2.131888
• 摩尔折射率: 141.9551 cm^3
• 极化性: 49.238678 Å^3
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.61
• 极化表面积: 79.43 Å^2
• 可自由旋转的化学键: 9