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

• ChemBase编号: 361554
• 分子式: C26H29FN6
• 平均质量: 444.5470632
• 单一同位素质量: 444.24377318
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CN1CCN(CC1)Cc1nccn1C)c1ccc(cc1)C
• InChI: InChI=1S/C26H29FN6/c1-20-3-9-24(10-4-20)33-18-22(26(29-33)21-5-7-23(27)8-6-21)17-31-13-15-32(16-14-31)19-25-28-11-12-30(25)2/h3-12,18H,13-17,19H2,1-2H3
• InChIKey: NKVFJSGYMQEBRF-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-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine
• IUPAC传统名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}-4-[(1-methylimidazol-2-yl)methyl]piperazine
• 别名: 1-{[3-(4-fluorophenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8393826
• LogD (pH = 7.4): 3.9409487
• Log P: 4.4396253
• 摩尔折射率: 130.8254 cm^3
• 极化性: 51.332447 Å^3
• 极化表面积: 42.12 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: 6
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.56
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 6