{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 462789
• 分子式: C17H20FN5
• 平均质量: 313.3726032
• 单一同位素质量: 313.17027389
• SMILES: n1(c(c(cn1)C(NCc1n(ccn1)C)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1nccn1C)C
• InChI: InChI=1S/C17H20FN5/c1-12(20-11-17-19-7-8-22(17)3)16-10-21-23(13(16)2)15-6-4-5-14(18)9-15/h4-10,12,20H,11H2,1-3H3
• InChIKey: PGZDTMVBWBWLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(1-methyl-1H-imidazol-2-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.83400285
• LogD (pH = 7.4): 2.122941
• Log P: 2.279097
• 摩尔折射率: 89.2437 cm^3
• 极化性: 34.03269 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -4.33
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5