5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 772679
• 分子式: C26H27ClFN5O2
• 平均质量: 495.9762832
• 单一同位素质量: 495.18373103
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1)C)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C26H27ClFN5O2/c1-26(24(34)33(25(35)30-26)15-17-2-8-22(28)9-3-17)20-10-12-32(13-11-20)16-19-14-29-31-23(19)18-4-6-21(27)7-5-18/h2-9,14,20H,10-13,15-16H2,1H3,(H,29,31)(H,30,35)
• InChIKey: ALZVVPQUBIOJBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
• 别名: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-3-(4-fluorobenzyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.924715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4544234
• LogD (pH = 7.4): 3.175532
• Log P: 4.438537
• 摩尔折射率: 133.3685 cm^3
• 极化性: 51.942455 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 4.38
• LOG S: -6.16
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6