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

• ChemBase编号: 472943
• 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)CNC(c1ncccc1C)C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNC(c1ncccc1C)C)c1ccccc1
• InChI: InChI=1S/C24H23FN4/c1-17-7-6-14-26-23(17)18(2)27-15-20-16-29(22-8-4-3-5-9-22)28-24(20)19-10-12-21(25)13-11-19/h3-14,16,18,27H,15H2,1-2H3
• InChIKey: BKFJCHUHTWDZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-1-(3-methylpyridin-2-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1077054
• LogD (pH = 7.4): 4.8332534
• Log P: 5.463649
• 摩尔折射率: 114.1169 cm^3
• 极化性: 45.57035 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: 3
• 质子供体: 1
• Log P: 3.97
• LOG S: -3.1
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 6