3-(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)benzonitrile

• ChemBase编号: 768698
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(c2cc(C#N)ccc2)CC1
• Canonical SMILES: N#Cc1cccc(c1)C1CCN(CC1)C(=O)c1cnn2c1n(C)cc2
• InChI: InChI=1S/C19H19N5O/c1-22-9-10-24-18(22)17(13-21-24)19(25)23-7-5-15(6-8-23)16-4-2-3-14(11-16)12-20/h2-4,9-11,13,15H,5-8H2,1H3
• InChIKey: WXGGXIHLDVUSPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5106194
• LogD (pH = 7.4): 2.5106196
• Log P: 2.5106196
• 摩尔折射率: 106.0303 cm^3
• 极化性: 35.49117 Å^3
• 极化表面积: 66.33 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: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.24
• 极化表面积: 66.33 Å^2
• 可自由旋转的化学键: 2