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

• ChemBase编号: 400505
• 分子式: C14H18N6O
• 平均质量: 286.33232
• 单一同位素质量: 286.15420923
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1n(C)cc2)Cc1cnn(c1)C
• InChI: InChI=1S/C14H18N6O/c1-4-19(10-11-7-15-18(3)9-11)14(21)12-8-16-20-6-5-17(2)13(12)20/h5-9H,4,10H2,1-3H3
• InChIKey: PDLXAPMWGKUEJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8923947
• LogD (pH = 7.4): 0.8924743
• Log P: 0.8924753
• 摩尔折射率: 101.7877 cm^3
• 极化性: 29.304754 Å^3
• 极化表面积: 60.36 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: 3
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.94
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4