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

• ChemBase编号: 390231
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n(nc2)C)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1NC(C(=O)N1C1Cc2c(C1)cccc2)(C)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C24H31N5O2/c1-16-19(14-25-27(16)3)15-28-10-8-20(9-11-28)24(2)22(30)29(23(31)26-24)21-12-17-6-4-5-7-18(17)13-21/h4-7,14,20-21H,8-13,15H2,1-3H3,(H,26,31)
• InChIKey: GYLNVTJMQRLBEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.487766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.3522592
• LogD (pH = 7.4): 1.4191912
• Log P: 2.370269
• 摩尔折射率: 131.6836 cm^3
• 极化性: 45.9481 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.89
• LOG S: -5.62
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 4