{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 593974
• 分子式: C20H27N5
• 平均质量: 337.46188
• 单一同位素质量: 337.22664589
• SMILES: c1(n(c(cc1)C)c1cnccc1)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1ccc(n1c1cccnc1)C)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5/c1-16(2)12-24(14-18-10-22-23(4)13-18)15-20-8-7-17(3)25(20)19-6-5-9-21-11-19/h5-11,13,16H,12,14-15H2,1-4H3
• InChIKey: NDKPGJDRAPCKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: {[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.07678016
• LogD (pH = 7.4): 2.0090446
• Log P: 3.1746876
• 摩尔折射率: 124.4836 cm^3
• 极化性: 39.942924 Å^3
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.55
• LOG S: -3.69
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7