2-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile

• ChemBase编号: 856561
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(n(nc1)C)C)CN(Cc1oc(cc1)c1c(C#N)cccc1)C
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C19H20N4O/c1-14-16(11-21-23(14)3)12-22(2)13-17-8-9-19(24-17)18-7-5-4-6-15(18)10-20/h4-9,11H,12-13H2,1-3H3
• InChIKey: HVMGKKKREAVJMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile
• IUPAC传统名: 2-[5-({[(1,5-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)furan-2-yl]benzonitrile
• 别名: 2-(5-{[[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}-2-furyl)benzonitrile

理论计算性质

Provided by Chembridge

• Log P: 2.58
• LOG S: -3.0
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 106.3926 cm^3
• 极化性: 36.97144 Å^3
• 极化表面积: 57.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.5538772
• LogD (pH = 7.4): 2.2635806
• Log P: 2.7501063