{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 625408
• 分子式: C26H24FN5
• 平均质量: 425.5006632
• 单一同位素质量: 425.20157401
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccc(cc1)F)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CNC(c1cnn(c1C)c1cccc2c1cccc2)C
• InChI: InChI=1S/C26H24FN5/c1-18(28-14-20-15-29-31(17-20)23-12-10-22(27)11-13-23)25-16-30-32(19(25)2)26-9-5-7-21-6-3-4-8-24(21)26/h3-13,15-18,28H,14H2,1-2H3
• InChIKey: SABZAWKXYNWEKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[1-(4-fluorophenyl)pyrazol-4-yl]methyl}({1-[5-methyl-1-(naphthalen-1-yl)pyrazol-4-yl]ethyl})amine
• 别名: N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-[5-methyl-1-(1-naphthyl)-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6794503
• LogD (pH = 7.4): 4.41384
• Log P: 5.1760197
• 摩尔折射率: 126.8771 cm^3
• 极化性: 50.106728 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -7.2
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6