2-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 497437
• 分子式: C17H17N7O
• 平均质量: 335.36318
• 单一同位素质量: 335.1494582
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C17H17N7O/c1-21-5-10-24-16(21)14(12-20-24)17(25)23-8-6-22(7-9-23)15-13(11-18)3-2-4-19-15/h2-5,10,12H,6-9H2,1H3
• InChIKey: OZNWOVAJJWPCIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-(4-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• 别名: 2-{4-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3535771
• LogD (pH = 7.4): 1.3544441
• Log P: 1.3544552
• 摩尔折射率: 103.9499 cm^3
• 极化性: 33.933163 Å^3
• 极化表面积: 82.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.75
• LOG S: -2.57
• 极化表面积: 82.46 Å^2
• 可自由旋转的化学键: 2