2-[(4-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)methyl]benzonitrile

• ChemBase编号: 514541
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: n12c(cc(nc1ccn2)C)N1CCN(Cc2c(C#N)cccc2)CC1
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)c1cc(C)nc2n1ncc2
• InChI: InChI=1S/C19H20N6/c1-15-12-19(25-18(22-15)6-7-21-25)24-10-8-23(9-11-24)14-17-5-3-2-4-16(17)13-20/h2-7,12H,8-11,14H2,1H3
• InChIKey: KRWPROSEBCIAEH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3553951
• LogD (pH = 7.4): 2.3561456
• Log P: 2.4093666
• 摩尔折射率: 108.4313 cm^3
• 极化性: 36.71154 Å^3
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.42
• 极化表面积: 60.46 Å^2
• 可自由旋转的化学键: 3