5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 353282
• 分子式: C26H32FN5O3
• 平均质量: 481.5623832
• 单一同位素质量: 481.24891813
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2cc(n[nH]2)C2CC2)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C26H32FN5O3/c1-16(2)15-32-24(34)26(28-25(32)35,14-17-4-3-5-20(27)12-17)19-8-10-31(11-9-19)23(33)22-13-21(29-30-22)18-6-7-18/h3-5,12-13,16,18-19H,6-11,14-15H2,1-2H3,(H,28,35)(H,29,30)
• InChIKey: AHASPMPLPKQRGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)piperidin-4-yl]-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-isobutyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.642083
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1652162
• LogD (pH = 7.4): 3.162912
• Log P: 3.1653364
• 摩尔折射率: 129.7474 cm^3
• 极化性: 48.91272 Å^3
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.92
• LOG S: -6.33
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6