5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 386160
• 分子式: C21H31N5O3
• 平均质量: 401.50254
• 单一同位素质量: 401.24268988
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(n[nH]2)C(C)C)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C21H31N5O3/c1-6-21(19(28)26(12-13(2)3)20(29)22-21)15-7-9-25(10-8-15)18(27)17-11-16(14(4)5)23-24-17/h11,14-15H,2,6-10,12H2,1,3-5H3,(H,22,29)(H,23,24)
• InChIKey: YWOBNMVXIFWRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(5-isopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.709552
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0827372
• LogD (pH = 7.4): 2.08079
• Log P: 2.0828643
• 摩尔折射率: 110.9387 cm^3
• 极化性: 41.961464 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6
• 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: -5.34
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4