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

• ChemBase编号: 378274
• 分子式: C21H23N5O4
• 平均质量: 409.43842
• 单一同位素质量: 409.17500424
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCc1nc(oc1C)c1cc(NC(=O)COC)ccc1
• Canonical SMILES: COCC(=O)Nc1cccc(c1)c1nc(c(o1)C)CNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C21H23N5O4/c1-12-18(10-22-20(28)17-9-16(25-26-17)13-6-7-13)24-21(30-12)14-4-3-5-15(8-14)23-19(27)11-29-2/h3-5,8-9,13H,6-7,10-11H2,1-2H3,(H,22,28)(H,23,27)(H,25,26)
• InChIKey: MSIPONLXJPTRAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.70997
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2185477
• LogD (pH = 7.4): 1.2165992
• Log P: 1.2186705
• 摩尔折射率: 121.9562 cm^3
• 极化性: 41.609673 Å^3
• 极化表面积: 122.14 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: 6
• 质子供体: 3
• Log P: 1.68
• LOG S: -5.87
• 极化表面积: 122.14 Å^2
• 可自由旋转的化学键: 7