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

• ChemBase编号: 604165
• 分子式: C23H24FN5
• 平均质量: 389.4685632
• 单一同位素质量: 389.20157401
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN(CCn1cncc1)C
• Canonical SMILES: CN(Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C)CCn1cncc1
• InChI: InChI=1S/C23H24FN5/c1-18-5-3-8-22(13-18)29-16-20(15-27(2)11-12-28-10-9-25-17-28)23(26-29)19-6-4-7-21(24)14-19/h3-10,13-14,16-17H,11-12,15H2,1-2H3
• InChIKey: LKUWPLLOGXEAPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4929116
• LogD (pH = 7.4): 3.4193332
• Log P: 4.596587
• 摩尔折射率: 114.9247 cm^3
• 极化性: 45.01735 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: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.33
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7