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

• ChemBase编号: 408128
• 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)CNC(c1ncncc1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNC(c1ccncn1)C)c1ccc(cc1)C
• InChI: InChI=1S/C23H22FN5/c1-16-3-9-21(10-4-16)29-14-19(13-26-17(2)22-11-12-25-15-27-22)23(28-29)18-5-7-20(24)8-6-18/h3-12,14-15,17,26H,13H2,1-2H3
• InChIKey: HMDDVVXZXPABFL-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-(pyrimidin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[1-(pyrimidin-4-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(4-pyrimidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.701257
• LogD (pH = 7.4): 4.3566875
• Log P: 4.757811
• 摩尔折射率: 112.9381 cm^3
• 极化性: 44.646275 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.62
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6