3-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 515406
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1coc(n1)c1ccccc1)C
• InChI: InChI=1S/C18H20N4O2/c1-3-9-22-11-16(13(2)21-22)17(23)19-10-15-12-24-18(20-15)14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3,(H,19,23)
• InChIKey: LQANLWHNHGPALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.228327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.258593
• LogD (pH = 7.4): 2.258727
• Log P: 2.2587295
• 摩尔折射率: 112.702 cm^3
• 极化性: 34.87067 Å^3
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.11
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6