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

• ChemBase编号: 751224
• 分子式: C24H23FN4
• 平均质量: 386.4646232
• 单一同位素质量: 386.19067498
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCc1c(cncc1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCc1ccncc1C)c1ccc(cc1)C
• InChI: InChI=1S/C24H23FN4/c1-17-3-9-23(10-4-17)29-16-21(15-27-14-20-11-12-26-13-18(20)2)24(28-29)19-5-7-22(25)8-6-19/h3-13,16,27H,14-15H2,1-2H3
• InChIKey: IFJZOUSGGIIXDF-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}[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4000502
• LogD (pH = 7.4): 4.0028787
• Log P: 5.326834
• 摩尔折射率: 115.1864 cm^3
• 极化性: 45.487297 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.16
• LOG S: -5.86
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6