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

• ChemBase编号: 477374
• 分子式: C25H32ClN5O2
• 平均质量: 470.00688
• 单一同位素质量: 469.22445297
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2c(n(nc2)C)C)CC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C25H32ClN5O2/c1-17-20(14-27-29(17)2)16-30-11-9-21(10-12-30)25(13-19-5-3-4-6-22(19)26)23(32)31(24(33)28-25)15-18-7-8-18/h3-6,14,18,21H,7-13,15-16H2,1-2H3,(H,28,33)
• InChIKey: LEWDXUMNJFYKFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.79021
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6202784
• LogD (pH = 7.4): 2.3936028
• Log P: 3.2984276
• 摩尔折射率: 140.702 cm^3
• 极化性: 49.672623 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.31
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7