2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 531917
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1c(cc([nH]1)CN(Cc1c(C#N)cccc1)C)C(C)(C)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C17H22N4/c1-17(2,3)16-9-15(19-20-16)12-21(4)11-14-8-6-5-7-13(14)10-18/h5-9H,11-12H2,1-4H3,(H,19,20)
• InChIKey: RCNZBONOESDEEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 2-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)benzonitrile
• 别名: 2-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.423653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9782195
• LogD (pH = 7.4): 3.630514
• Log P: 3.6503036
• 摩尔折射率: 86.7937 cm^3
• 极化性: 32.906597 Å^3
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.14
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 5