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

• ChemBase编号: 693198
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2n(ncc2)c2ccccc2)CC1)CC
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C20H25N5O2/c1-2-20(18(26)22-19(27)23-20)15-9-12-24(13-10-15)14-17-8-11-21-25(17)16-6-4-3-5-7-16/h3-8,11,15H,2,9-10,12-14H2,1H3,(H2,22,23,26,27)
• InChIKey: SVCPCSZMPBRTJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.177997
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4458066
• LogD (pH = 7.4): 1.3052692
• Log P: 1.9347237
• 摩尔折射率: 103.1496 cm^3
• 极化性: 40.145054 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: 4
• 质子供体: 2
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5