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

• ChemBase编号: 346940
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1nc(oc1C)c1c(NC(=O)Cc2ccccc2)cccc1
• Canonical SMILES: O=C(Nc1ccccc1c1nc(c(o1)C)CNC(=O)c1cc(nn1C)C)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-16-13-22(30(3)29-16)24(32)26-15-21-17(2)33-25(28-21)19-11-7-8-12-20(19)27-23(31)14-18-9-5-4-6-10-18/h4-13H,14-15H2,1-3H3,(H,26,32)(H,27,31)
• InChIKey: GAYKUOZBWNRWHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5708847
• LogD (pH = 7.4): 2.5710073
• Log P: 2.5710118
• 摩尔折射率: 148.0415 cm^3
• 极化性: 47.430683 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: 1.47
• LOG S: -7.44
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 7