{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl})amine

• ChemBase编号: 684049
• 分子式: C20H19FN6
• 平均质量: 362.4034632
• 单一同位素质量: 362.16552286
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C20H19FN6/c1-14(15-4-8-19(9-5-15)27-13-22-12-25-27)23-10-17-11-24-26-20(17)16-2-6-18(21)7-3-16/h2-9,11-14,23H,10H2,1H3,(H,24,26)
• InChIKey: QUKSJAGLHGBSPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.503412
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4844414
• LogD (pH = 7.4): 1.906242
• Log P: 3.5519032
• 摩尔折射率: 104.5412 cm^3
• 极化性: 40.570976 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 2.62
• LOG S: -3.07
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6