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

• ChemBase编号: 493250
• 分子式: C26H25N5
• 平均质量: 407.5102
• 单一同位素质量: 407.21099583
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1ccccc1)C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(c1cnn(c1C)c1cccc2c1cccc2)NCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C26H25N5/c1-19(27-15-21-16-28-30(18-21)23-11-4-3-5-12-23)25-17-29-31(20(25)2)26-14-8-10-22-9-6-7-13-24(22)26/h3-14,16-19,27H,15H2,1-2H3
• InChIKey: GNAJUHYDDGTDRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.536747
• LogD (pH = 7.4): 4.2711363
• Log P: 5.033318
• 摩尔折射率: 126.6607 cm^3
• 极化性: 50.567017 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: 4.48
• LOG S: -6.83
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6