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

• ChemBase编号: 317295
• 分子式: C22H26ClN5O3
• 平均质量: 443.92654
• 单一同位素质量: 443.1724174
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(Cl)cccc1)C1CCN(C(=O)Cn2nc(cc2C)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(Cc1ccccc1Cl)C1CCN(CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26ClN5O3/c1-14-11-15(2)28(26-14)13-19(29)27-9-7-17(8-10-27)22(20(30)24-21(31)25-22)12-16-5-3-4-6-18(16)23/h3-6,11,17H,7-10,12-13H2,1-2H3,(H2,24,25,30,31)
• InChIKey: IMJHAFHNVJCYIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-5-{1-[2-(3,5-dimethylpyrazol-1-yl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-5-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.855577
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6000041
• LogD (pH = 7.4): 1.6010073
• Log P: 1.6025404
• 摩尔折射率: 127.6123 cm^3
• 极化性: 44.617004 Å^3
• 极化表面积: 96.33 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: 5
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.88
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5