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

• ChemBase编号: 826556
• 分子式: C25H27N5O2
• 平均质量: 429.51418
• 单一同位素质量: 429.21647513
• SMILES: c1(c(nn(c1)c1ccccc1)c1ccccc1)CN1CCC(C2(C(=O)NC(=O)N2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1cn(nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H27N5O2/c1-25(23(31)26-24(32)27-25)20-12-14-29(15-13-20)16-19-17-30(21-10-6-3-7-11-21)28-22(19)18-8-4-2-5-9-18/h2-11,17,20H,12-16H2,1H3,(H2,26,27,31,32)
• InChIKey: YYNNYDKFLZQETN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.205089
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.41415107
• LogD (pH = 7.4): 2.0749276
• Log P: 3.281163
• 摩尔折射率: 123.5123 cm^3
• 极化性: 49.273453 Å^3
• 极化表面积: 79.26 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: 3.04
• LOG S: -5.22
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5