1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 630914
• 分子式: C24H24FN7O
• 平均质量: 445.4920632
• 单一同位素质量: 445.20263664
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN1CCN(CC1)C(=O)c1n[nH]cn1)c1ccc(cc1)C
• InChI: InChI=1S/C24H24FN7O/c1-17-2-8-21(9-3-17)32-15-19(22(29-32)18-4-6-20(25)7-5-18)14-30-10-12-31(13-11-30)24(33)23-26-16-27-28-23/h2-9,15-16H,10-14H2,1H3,(H,26,27,28)
• InChIKey: CZJAVMARPHYANN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.234512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7422485
• LogD (pH = 7.4): 3.6814036
• Log P: 3.6467998
• 摩尔折射率: 126.4984 cm^3
• 极化性: 48.131752 Å^3
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -5.02
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5