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

• ChemBase编号: 407792
• 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)CNCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H24N4/c1-2-18-8-13-23(26-14-18)17-25-15-22-16-27-28-24(22)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,16,25H,2,15,17H2,1H3,(H,27,28)
• InChIKey: KJOPIVIJROAZTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-ethylpyridin-2-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [(5-ethylpyridin-2-yl)methyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: 1-[3-(4-biphenylyl)-1H-pyrazol-4-yl]-N-[(5-ethyl-2-pyridinyl)methyl]methanamine

理论计算性质

JChem

• LogD (pH = 5.5): 2.7787516
• LogD (pH = 7.4): 4.493572
• Log P: 5.062342
• 摩尔折射率: 114.4695 cm^3
• 极化性: 46.751194 Å^3
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 14.475564
• 质子受体: 3
• 质子供体: 2

Provided by Chembridge

• Log P: 3.98
• LOG S: -5.35
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2