3-(2,3-dihydro-1H-inden-2-yl)-5-[1-(3-ethyl-1-methyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-methylimidazolidine-2,4-dione

• ChemBase编号: 343795
• 分子式: C25H31N5O3
• 平均质量: 449.54534
• 单一同位素质量: 449.24268988
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2n(nc(c2)CC)C)CC1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: CCc1nn(c(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C25H31N5O3/c1-4-19-15-21(28(3)27-19)22(31)29-11-9-18(10-12-29)25(2)23(32)30(24(33)26-25)20-13-16-7-5-6-8-17(16)14-20/h5-8,15,18,20H,4,9-14H2,1-3H3,(H,26,33)
• InChIKey: AJLDFNRAGHHFLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.2872715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2791154
• LogD (pH = 7.4): 2.2791536
• Log P: 2.2792106
• 摩尔折射率: 135.9589 cm^3
• 极化性: 47.288025 Å^3
• 极化表面积: 87.54 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: 1.61
• LOG S: -7.25
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3