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

• ChemBase编号: 401052
• 分子式: C23H30ClN5O2
• 平均质量: 443.9696
• 单一同位素质量: 443.20880291
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)Cl)CC1
• Canonical SMILES: CC(CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H30ClN5O2/c1-15(2)7-10-23(21(30)26-22(31)27-23)18-8-11-29(12-9-18)14-17-13-25-28-20(17)16-3-5-19(24)6-4-16/h3-6,13,15,18H,7-12,14H2,1-2H3,(H,25,28)(H2,26,27,30,31)
• InChIKey: HHQLNORMJZBVBI-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)-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-(1-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 3
• Log P: 3.83
• LOG S: -4.63

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 10.19655
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0879769
• LogD (pH = 7.4): 2.817126
• Log P: 3.872333
• 摩尔折射率: 121.9174 cm^3
• 极化性: 48.212482 Å^3
• 极化表面积: 90.12 Å^2