{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine

• ChemBase编号: 749472
• 分子式: C25H25FN4
• 平均质量: 400.4912032
• 单一同位素质量: 400.20632504
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNC(c1ccncc1)CC)c1ccc(cc1)C
• Canonical SMILES: CCC(c1ccncc1)NCc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C
• InChI: InChI=1S/C25H25FN4/c1-3-24(19-12-14-27-15-13-19)28-16-21-17-30(23-10-4-18(2)5-11-23)29-25(21)20-6-8-22(26)9-7-20/h4-15,17,24,28H,3,16H2,1-2H3
• InChIKey: ZZGMUVHAGABPFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[1-(pyridin-4-yl)propyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyridinyl)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.750366
• LogD (pH = 7.4): 4.2733984
• Log P: 5.75251
• 摩尔折射率: 119.088 cm^3
• 极化性: 47.412926 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.55
• LOG S: -6.08
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6