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

• ChemBase编号: 494747
• 分子式: C23H22FN5
• 平均质量: 387.4526832
• 单一同位素质量: 387.18592395
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1ncc(nc1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1ncc(nc1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H22FN5/c1-16-3-9-22(10-4-16)29-15-19(12-25-13-21-14-26-17(2)11-27-21)23(28-29)18-5-7-20(24)8-6-18/h3-11,14-15,25H,12-13H2,1-2H3
• InChIKey: MYYOZMGHPIRHFR-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}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 7.4): 3.4742987
• Log P: 3.8085825
• 摩尔折射率: 112.0576 cm^3
• 极化性: 44.564587 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.861551

Provided by Chembridge

• Log P: 3.25
• LOG S: -6.21
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1