N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 725402
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCc1nc(oc1C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1nc(oc1C)c1ccccc1NC(=O)C1CCC1)C
• InChI: InChI=1S/C23H27N5O3/c1-4-28-20(12-14(2)27-28)22(30)24-13-19-15(3)31-23(26-19)17-10-5-6-11-18(17)25-21(29)16-8-7-9-16/h5-6,10-12,16H,4,7-9,13H2,1-3H3,(H,24,30)(H,25,29)
• InChIKey: HSYOBYQRWGNTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.613075
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3177257
• LogD (pH = 7.4): 2.3178406
• Log P: 2.3178446
• 摩尔折射率: 140.0684 cm^3
• 极化性: 44.488533 Å^3
• 极化表面积: 102.05 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: 1.37
• LOG S: -6.84
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6