4-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 374567
• 分子式: C19H20FN5
• 平均质量: 337.3940032
• 单一同位素质量: 337.17027389
• SMILES: c1(c(n(c(c1)C#N)C)C)CN(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: N#Cc1cc(c(n1C)C)CN(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H20FN5/c1-14-16(8-19(9-21)24(14)3)13-23(2)11-15-10-22-25(12-15)18-6-4-17(20)5-7-18/h4-8,10,12H,11,13H2,1-3H3
• InChIKey: BHAPAOIWOGMEGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[({[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-[({[1-(4-fluorophenyl)pyrazol-4-yl]methyl}(methyl)amino)methyl]-1,5-dimethylpyrrole-2-carbonitrile
• 别名: 4-{[{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-1,5-dimethyl-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0562321
• LogD (pH = 7.4): 2.7320013
• Log P: 3.1468549
• 摩尔折射率: 98.1957 cm^3
• 极化性: 36.757195 Å^3
• 极化表面积: 49.78 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: 0
• Log P: 2.8
• LOG S: -3.31
• 极化表面积: 49.78 Å^2
• 可自由旋转的化学键: 5