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

• ChemBase编号: 397967
• 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)CNCC(n1ncnc1)C)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCC(n1cncn1)C)c1ccccc1
• InChI: InChI=1S/C21H21FN6/c1-16(28-15-24-14-25-28)11-23-12-18-13-27(20-5-3-2-4-6-20)26-21(18)17-7-9-19(22)10-8-17/h2-10,13-16,23H,11-12H2,1H3
• InChIKey: IFOIVACTXLLULF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71151173
• LogD (pH = 7.4): 2.178317
• Log P: 3.7528272
• 摩尔折射率: 119.2336 cm^3
• 极化性: 42.339878 Å^3
• 极化表面积: 60.56 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: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.08
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7