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

• ChemBase编号: 422115
• 分子式: C26H37N5O4
• 平均质量: 483.60308
• 单一同位素质量: 483.28455469
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCN(CC1)Cc1cn(nc1C)CC
• InChI: InChI=1S/C26H37N5O4/c1-5-30-18-21(19(2)28-30)17-29-11-9-22(10-12-29)26(16-20-7-6-8-23(15-20)35-4)24(32)31(13-14-34-3)25(33)27-26/h6-8,15,18,22H,5,9-14,16-17H2,1-4H3,(H,27,33)
• InChIKey: KESJMVWZEWGMJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.237747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63835394
• LogD (pH = 7.4): 1.1358166
• Log P: 1.9977756
• 摩尔折射率: 145.6523 cm^3
• 极化性: 51.744843 Å^3
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.13
• LOG S: -3.97
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 7