3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile

• ChemBase编号: 757479
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1cc(C#N)ccc1)C
• Canonical SMILES: N#Cc1cccc(c1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H20N4/c1-12-16(13(2)19-18-12)7-8-20(3)11-15-6-4-5-14(9-15)10-17/h4-6,9H,7-8,11H2,1-3H3,(H,18,19)
• InChIKey: VHZFKSQVJXQWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile
• IUPAC传统名: 3-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino}methyl)benzonitrile
• 别名: 3-{[[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)amino]methyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73714864
• LogD (pH = 7.4): 0.8954871
• Log P: 2.4189885
• 摩尔折射率: 83.1185 cm^3
• 极化性: 30.904484 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: 2.54
• LOG S: -2.58
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 5