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

• ChemBase编号: 695593
• 分子式: C26H37N5O3
• 平均质量: 467.60368
• 单一同位素质量: 467.28964007
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(nn(c2)CC)C)CC1)CC)CCc1ccc(cc1)OC
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1ccc(cc1)OC)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C26H37N5O3/c1-5-26(22-12-14-29(15-13-22)17-21-18-30(6-2)28-19(21)3)24(32)31(25(33)27-26)16-11-20-7-9-23(34-4)10-8-20/h7-10,18,22H,5-6,11-17H2,1-4H3,(H,27,33)
• InChIKey: DVMQUTUVGSSLTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.298821
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29780012
• LogD (pH = 7.4): 2.0719347
• Log P: 2.9240813
• 摩尔折射率: 143.8814 cm^3
• 极化性: 51.039043 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.08
• LOG S: -5.27
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6