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

• ChemBase编号: 581332
• 分子式: C24H24FN7O
• 平均质量: 445.4920632
• 单一同位素质量: 445.20263664
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)C(=O)c1n[nH]cn1)c1cccc(c1)C
• InChI: InChI=1S/C24H24FN7O/c1-17-4-2-7-21(12-17)32-15-19(22(29-32)18-5-3-6-20(25)13-18)14-30-8-10-31(11-9-30)24(33)23-26-16-27-28-23/h2-7,12-13,15-16H,8-11,14H2,1H3,(H,26,27,28)
• InChIKey: XZVYKXQQXQMZRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 3.6
• LOG S: -5.08
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1

JChem

• 摩尔折射率: 126.4984 cm^3
• 极化性: 48.136482 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
• Acid pKa: 8.234495
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7431052
• LogD (pH = 7.4): 3.681511
• Log P: 3.6470296