{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 624206
• 分子式: C19H24FN5
• 平均质量: 341.4257632
• 单一同位素质量: 341.20157401
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(F)ccc1n1cccn1)Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H24FN5/c1-15(2)11-24(13-16-10-22-23(3)12-16)14-17-9-18(20)5-6-19(17)25-8-4-7-21-25/h4-10,12,15H,11,13-14H2,1-3H3
• InChIKey: PCDNDRNIFPWKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-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): 0.6614787
• LogD (pH = 7.4): 2.4121716
• Log P: 3.5397995
• 摩尔折射率: 110.439 cm^3
• 极化性: 37.785427 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: 3.16
• LOG S: -3.38
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7