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

• ChemBase编号: 462857
• 分子式: C23H22N4
• 平均质量: 354.44758
• 单一同位素质量: 354.18444672
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCc1ccncc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CNCCc1ccncc1
• InChI: InChI=1S/C23H22N4/c1-2-4-19(5-3-1)20-6-8-21(9-7-20)23-22(17-26-27-23)16-25-15-12-18-10-13-24-14-11-18/h1-11,13-14,17,25H,12,15-16H2,(H,26,27)
• InChIKey: ZFCIYOHAMKYNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475681
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.90451753
• LogD (pH = 7.4): 2.1289954
• Log P: 4.3115416
• 摩尔折射率: 110.1045 cm^3
• 极化性: 44.906185 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.9
• LOG S: -4.57
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 7