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

• ChemBase编号: 670228
• 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)CNCCc1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCc1ccncc1)c1ccc(cc1)C
• InChI: InChI=1S/C24H23FN4/c1-18-2-8-23(9-3-18)29-17-21(16-27-15-12-19-10-13-26-14-11-19)24(28-29)20-4-6-22(25)7-5-20/h2-11,13-14,17,27H,12,15-16H2,1H3
• InChIKey: MIFSITRJUANVEE-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}[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6996505
• LogD (pH = 7.4): 2.9545217
• Log P: 5.102074
• 摩尔折射率: 114.9002 cm^3
• 极化性: 45.488827 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.21
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7