[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine

• ChemBase编号: 437047
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(n2nccc2)ccc(c1)F)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C17H20FN5/c1-13-15(10-20-22(13)3)12-21(2)11-14-9-16(18)5-6-17(14)23-8-4-7-19-23/h4-10H,11-12H2,1-3H3
• InChIKey: MLGYXXHMHORBQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl})methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl]({[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl})methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.30085
• LogD (pH = 7.4): 2.0100024
• Log P: 2.4950576
• 摩尔折射率: 101.8445 cm^3
• 极化性: 34.023598 Å^3
• 极化表面积: 38.88 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: 2.21
• LOG S: -2.37
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 5