N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide

• ChemBase编号: 504531
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc(no1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(c1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C18H17N5O3/c1-22-7-8-23-18(22)15(11-20-23)17(24)19-10-14-9-16(21-26-14)12-3-5-13(25-2)6-4-12/h3-9,11H,10H2,1-2H3,(H,19,24)
• InChIKey: VQEVFFPWABGNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carboxamide
• IUPAC传统名: N-{[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl}-1-methylpyrazolo[1,5-a]imidazole-7-carboxamide
• 别名: N-{[3-(4-methoxyphenyl)isoxazol-5-yl]methyl}-1-methyl-1H-imidazo[1,2-b]pyrazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.91825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0440814
• LogD (pH = 7.4): 2.044081
• Log P: 2.0440822
• 摩尔折射率: 105.7859 cm^3
• 极化性: 36.48136 Å^3
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.42
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5