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

• ChemBase编号: 364887
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCc1nc(oc1C)c1ccc(NC(=O)Cc2ccccc2)cc1
• Canonical SMILES: O=C(Cc1ccccc1)Nc1ccc(cc1)c1oc(c(n1)CNC(=O)c1[nH]nc(c1)C(C)C)C
• InChI: InChI=1S/C26H27N5O3/c1-16(2)21-14-22(31-30-21)25(33)27-15-23-17(3)34-26(29-23)19-9-11-20(12-10-19)28-24(32)13-18-7-5-4-6-8-18/h4-12,14,16H,13,15H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)
• InChIKey: YIUOFEOVJCSNNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-isopropyl-N-({5-methyl-2-[4-(2-phenylacetamido)phenyl]-1,3-oxazol-4-yl}methyl)-2H-pyrazole-3-carboxamide
• 别名: 3-isopropyl-N-[(5-methyl-2-{4-[(phenylacetyl)amino]phenyl}-1,3-oxazol-4-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.745595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.6907248
• LogD (pH = 7.4): 3.688949
• Log P: 3.6908576
• 摩尔折射率: 142.0269 cm^3
• 极化性: 49.34578 Å^3
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 4.05
• LOG S: -7.78
• 极化表面积: 112.91 Å^2
• 可自由旋转的化学键: 7