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

• ChemBase编号: 332602
• 分子式: C23H27N5O3
• 平均质量: 421.49218
• 单一同位素质量: 421.21138975
• SMILES: c1(nc(c(o1)C)CNC(=O)c1cc(n[nH]1)C(C)C)c1c(NC(=O)C2CCC2)cccc1
• Canonical SMILES: O=C(C1CCC1)Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C23H27N5O3/c1-13(2)18-11-19(28-27-18)22(30)24-12-20-14(3)31-23(26-20)16-9-4-5-10-17(16)25-21(29)15-7-6-8-15/h4-5,9-11,13,15H,6-8,12H2,1-3H3,(H,24,30)(H,25,29)(H,27,28)
• InChIKey: FNNLCGAZNHRXRP-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}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[2-(2-cyclobutaneamidophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-5-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-[(2-{2-[(cyclobutylcarbonyl)amino]phenyl}-5-methyl-1,3-oxazol-4-yl)methyl]-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745113
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0807517
• LogD (pH = 7.4): 3.078972
• Log P: 3.0808828
• 摩尔折射率: 129.3052 cm^3
• 极化性: 44.56727 Å^3
• 极化表面积: 112.91 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: 5
• 质子供体: 3
• Log P: 2.4
• LOG S: -6.39
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 6