2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzonitrile

• ChemBase编号: 712111
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(cn(nc1)C)CN(Cc1c(C#N)cccc1)CC(C)C
• Canonical SMILES: N#Cc1ccccc1CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C17H22N4/c1-14(2)10-21(12-15-9-19-20(3)11-15)13-17-7-5-4-6-16(17)8-18/h4-7,9,11,14H,10,12-13H2,1-3H3
• InChIKey: CGZRZVRZVQVGHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)benzonitrile
• IUPAC传统名: 2-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}benzonitrile
• 别名: 2-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2739842
• LogD (pH = 7.4): 2.8671625
• Log P: 3.167375
• 摩尔折射率: 97.5825 cm^3
• 极化性: 32.90645 Å^3
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -2.98
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 6