{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase编号: 390973
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNC(c1ncn[nH]1)C)c1ccc(cc1)C
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNC(c1ncn[nH]1)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H21FN6/c1-14-3-9-19(10-4-14)28-12-17(11-23-15(2)21-24-13-25-26-21)20(27-28)16-5-7-18(22)8-6-16/h3-10,12-13,15,23H,11H2,1-2H3,(H,24,25,26)
• InChIKey: VEWFNBTWUMLHDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 8.256411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.802117
• LogD (pH = 7.4): 4.09283
• Log P: 4.0574694
• 摩尔折射率: 108.9845 cm^3
• 极化性: 42.339252 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: 5
• 质子供体: 2
• Log P: 3.09
• LOG S: -5.04
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 6