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

• ChemBase编号: 562324
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1cn(nc1)C)c1cc(ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CNCc1cnn(c1)C)c1cccc(c1)C
• InChI: InChI=1S/C22H22FN5/c1-16-5-3-8-21(9-16)28-15-19(13-24-11-17-12-25-27(2)14-17)22(26-28)18-6-4-7-20(23)10-18/h3-10,12,14-15,24H,11,13H2,1-2H3
• InChIKey: CMJAUODZDBLBQX-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-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7246939
• LogD (pH = 7.4): 3.4245944
• Log P: 4.4589453
• 摩尔折射率: 121.2055 cm^3
• 极化性: 43.161667 Å^3
• 极化表面积: 47.67 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: 3.32
• LOG S: -5.82
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6