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

• ChemBase编号: 655268
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: c1(cn(nc1)CC)CN(Cc1c(C#N)cccc1)C(C)C
• Canonical SMILES: N#Cc1ccccc1CN(C(C)C)Cc1cnn(c1)CC
• InChI: InChI=1S/C17H22N4/c1-4-21-12-15(10-19-21)11-20(14(2)3)13-17-8-6-5-7-16(17)9-18/h5-8,10,12,14H,4,11,13H2,1-3H3
• InChIKey: ZIXQHQRSKQOCID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1-ethyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amino}methyl)benzonitrile
• IUPAC传统名: 2-({[(1-ethylpyrazol-4-yl)methyl](isopropyl)amino}methyl)benzonitrile
• 别名: 2-{[[(1-ethyl-1H-pyrazol-4-yl)methyl](isopropyl)amino]methyl}benzonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4924862
• LogD (pH = 7.4): 2.8918152
• Log P: 3.053263
• 摩尔折射率: 97.7543 cm^3
• 极化性: 32.90628 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: 2.8
• LOG S: -2.91
• 极化表面积: 44.85 Å^2
• 可自由旋转的化学键: 6