5-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 379363
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: N1C(=O)C(NC1=O)(C1CCN(C(=O)CCn2nc(cc2C)C)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C25H33N5O3/c1-18-17-19(2)30(28-18)16-12-22(31)29-14-10-21(11-15-29)25(23(32)26-24(33)27-25)13-6-9-20-7-4-3-5-8-20/h3-5,7-8,17,21H,6,9-16H2,1-2H3,(H2,26,27,32,33)
• InChIKey: JMPCWLDAKIYORJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182534
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1216059
• LogD (pH = 7.4): 2.1238997
• Log P: 2.1246457
• 摩尔折射率: 136.7089 cm^3
• 极化性: 48.146 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.79
• LOG S: -5.89
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8