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

• ChemBase编号: 591341
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCc1c[nH]nc1
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CNCCc1c[nH]nc1
• InChI: InChI=1S/C21H21N5/c1-2-4-17(5-3-1)18-6-8-19(9-7-18)21-20(15-25-26-21)14-22-11-10-16-12-23-24-13-16/h1-9,12-13,15,22H,10-11,14H2,(H,23,24)(H,25,26)
• InChIKey: KGYYHCJVVMWLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.438163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6499823
• LogD (pH = 7.4): 1.6857092
• Log P: 3.833398
• 摩尔折射率: 105.9488 cm^3
• 极化性: 42.54661 Å^3
• 极化表面积: 69.39 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: 3
• Log P: 3.26
• LOG S: -3.94
• 极化表面积: 69.39 Å^2
• 可自由旋转的化学键: 7