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

• ChemBase编号: 465692
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C13H17N5O2/c1-3-9-6-10(20-16-9)7-14-12(19)11-8-15-18-5-4-17(2)13(11)18/h4-5,8,10H,3,6-7H2,1-2H3,(H,14,19)
• InChIKey: NFXRBKNACMIOIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2209835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1740129
• LogD (pH = 7.4): 1.1804153
• Log P: 1.1804981
• 摩尔折射率: 83.5936 cm^3
• 极化性: 27.390984 Å^3
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -1.77
• 极化表面积: 72.92 Å^2
• 可自由旋转的化学键: 4