{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine

• ChemBase编号: 704588
• 分子式: C24H24FN5
• 平均质量: 401.4792632
• 单一同位素质量: 401.20157401
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNC(Cc1nccnc1)C)c1cc(ccc1)C
• Canonical SMILES: CC(Cc1cnccn1)NCc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H24FN5/c1-17-5-3-8-23(11-17)30-16-20(24(29-30)19-6-4-7-21(25)13-19)14-28-18(2)12-22-15-26-9-10-27-22/h3-11,13,15-16,18,28H,12,14H2,1-2H3
• InChIKey: BGWANOFGZOUSFG-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}[1-(pyrazin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}[1-(pyrazin-2-yl)propan-2-yl]amine
• 别名: N-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(2-pyrazinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1861006
• LogD (pH = 7.4): 2.4054234
• Log P: 4.3308
• 摩尔折射率: 116.5843 cm^3
• 极化性: 46.417175 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 4.0
• LOG S: -5.57
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 7