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

• ChemBase编号: 716365
• 分子式: C14H18N6O2
• 平均质量: 302.33172
• 单一同位素质量: 302.14912385
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1nc(no1)CC)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1n(C)cc2)Cc1onc(n1)CC
• InChI: InChI=1S/C14H18N6O2/c1-4-11-16-12(22-17-11)9-19(5-2)14(21)10-8-15-20-7-6-18(3)13(10)20/h6-8H,4-5,9H2,1-3H3
• InChIKey: GQRATMCCCZWBCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5432472
• LogD (pH = 7.4): 1.5432473
• Log P: 1.5432473
• 摩尔折射率: 92.0787 cm^3
• 极化性: 29.513367 Å^3
• 极化表面积: 81.46 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: 0
• Log P: 0.42
• LOG S: -1.75
• 极化表面积: 81.46 Å^2
• 可自由旋转的化学键: 5