2-({4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}methyl)benzonitrile

• ChemBase编号: 816411
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(C(=O)N2CCN(Cc3c(C#N)cccc3)CC2)cn(nc1)C(C)C
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)c1cnn(c1)C(C)C
• InChI: InChI=1S/C19H23N5O/c1-15(2)24-14-18(12-21-24)19(25)23-9-7-22(8-10-23)13-17-6-4-3-5-16(17)11-20/h3-6,12,14-15H,7-10,13H2,1-2H3
• InChIKey: WWOSKHZFZVWAJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]piperazin-1-yl}methyl)benzonitrile
• IUPAC传统名: 2-{[4-(1-isopropylpyrazole-4-carbonyl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-({4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-1-piperazinyl}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6026862
• LogD (pH = 7.4): 1.8948231
• Log P: 1.9001702
• 摩尔折射率: 109.3849 cm^3
• 极化性: 36.84536 Å^3
• 极化表面积: 65.16 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: 4
• 质子供体: 0
• Log P: 0.57
• LOG S: -2.41
• 极化表面积: 65.16 Å^2
• 可自由旋转的化学键: 4