2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzonitrile

• ChemBase编号: 337476
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)N1CCN(c2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1N1CCN(CC1)C(=O)c1cnc2n(c1C)ncc2
• InChI: InChI=1S/C19H18N6O/c1-14-16(13-21-18-6-7-22-25(14)18)19(26)24-10-8-23(9-11-24)17-5-3-2-4-15(17)12-20/h2-7,13H,8-11H2,1H3
• InChIKey: YLJNUIHWZKZOAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzonitrile
• IUPAC传统名: 2-(4-{7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl}piperazin-1-yl)benzonitrile
• 别名: 2-{4-[(7-methylpyrazolo[1,5-a]pyrimidin-6-yl)carbonyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7448208
• LogD (pH = 7.4): 1.7448618
• Log P: 1.7448623
• 摩尔折射率: 110.0653 cm^3
• 极化性: 36.202034 Å^3
• 极化表面积: 77.53 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: 0.52
• LOG S: -2.44
• 极化表面积: 77.53 Å^2
• 可自由旋转的化学键: 2