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

• ChemBase编号: 593255
• 分子式: C24H24N4
• 平均质量: 368.47416
• 单一同位素质量: 368.20009679
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4/c1-18-14-25-13-12-22(18)16-28(2)17-23-15-26-27-24(23)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-15H,16-17H2,1-2H3,(H,26,27)
• InChIKey: WICSLCDPMAJRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methylpyridin-4-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: methyl[(3-methylpyridin-4-yl)methyl]{[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl}amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-methyl-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.473454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.238078
• LogD (pH = 7.4): 4.0152335
• Log P: 4.9193497
• 摩尔折射率: 115.6854 cm^3
• 极化性: 46.751072 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 4.48
• LOG S: -3.98
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6