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

• ChemBase编号: 666734
• 分子式: C17H22N4
• 平均质量: 282.38338
• 单一同位素质量: 282.18444672
• SMILES: n1[nH]c(c(c1C)CCCN(Cc1c(C#N)cccc1)C)C
• Canonical SMILES: N#Cc1ccccc1CN(CCCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H22N4/c1-13-17(14(2)20-19-13)9-6-10-21(3)12-16-8-5-4-7-15(16)11-18/h4-5,7-8H,6,9-10,12H2,1-3H3,(H,19,20)
• InChIKey: FMMQLRKWXLYMEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4504366
• LogD (pH = 7.4): 2.209835
• Log P: 2.8635573
• 摩尔折射率: 87.7195 cm^3
• 极化性: 32.750122 Å^3
• 极化表面积: 55.71 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: 1
• Log P: 3.1
• LOG S: -3.16
• 极化表面积: 55.71 Å^2
• 可自由旋转的化学键: 6