(3-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)dimethylamine

• ChemBase编号: 406322
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: c1(c2n(ccn2)CCCN(C)C)c(n2nccc2)ccc(c1)F
• Canonical SMILES: CN(CCCn1ccnc1c1cc(F)ccc1n1cccn1)C
• InChI: InChI=1S/C17H20FN5/c1-21(2)9-4-10-22-12-8-19-17(22)15-13-14(18)5-6-16(15)23-11-3-7-20-23/h3,5-8,11-13H,4,9-10H2,1-2H3
• InChIKey: MDAYSSPQHMXCGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)dimethylamine
• IUPAC传统名: (3-{2-[5-fluoro-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}propyl)dimethylamine
• 别名: (3-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}propyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4656854
• LogD (pH = 7.4): 0.15712729
• Log P: 2.4103467
• 摩尔折射率: 100.4737 cm^3
• 极化性: 34.792778 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 2.44
• LOG S: -2.56
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6