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

• ChemBase编号: 671522
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1)c1ccccc1)CCc1cnn(c1)C
• InChI: InChI=1S/C23H25N5/c1-27(13-12-18-14-25-28(2)16-18)17-22-15-24-26-23(22)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,14-16H,12-13,17H2,1-2H3,(H,24,26)
• InChIKey: BOHDIIZPUTXTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[2-(1-methylpyrazol-4-yl)ethyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(1-methyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.473573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0945071
• LogD (pH = 7.4): 2.6414645
• Log P: 4.340122
• 摩尔折射率: 126.4595 cm^3
• 极化性: 46.154606 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.74
• LOG S: -4.99
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7