[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 757492
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c([nH]nc1C)C)CN(Cc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-16-22(17(2)26-25-16)15-28(3)14-21-13-24-27-23(21)20-11-9-19(10-12-20)18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3,(H,24,27)(H,25,26)
• InChIKey: GZFNBHDYFLGALT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl){[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.370754
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8076168
• LogD (pH = 7.4): 3.5702062
• Log P: 4.258716
• 摩尔折射率: 116.2297 cm^3
• 极化性: 46.150845 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.07
• LOG S: -3.97
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6