5-[(3-fluorophenyl)methyl]-3-(2-methoxyethyl)-5-{1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 358743
• 分子式: C25H32FN5O4
• 平均质量: 485.5510832
• 单一同位素质量: 485.24383275
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(C(=O)c2cc(n[nH]2)C(C)C)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C25H32FN5O4/c1-16(2)20-14-21(29-28-20)22(32)30-9-7-18(8-10-30)25(15-17-5-4-6-19(26)13-17)23(33)31(11-12-35-3)24(34)27-25/h4-6,13-14,16,18H,7-12,15H2,1-3H3,(H,27,34)(H,28,29)
• InChIKey: QYIDIODVZFBAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.660429
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3376532
• LogD (pH = 7.4): 2.3354576
• Log P: 2.3377836
• 摩尔折射率: 128.8489 cm^3
• 极化性: 48.5267 Å^3
• 极化表面积: 107.63 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: 1.06
• LOG S: -6.06
• 极化表面积: 107.63 Å^2
• 可自由旋转的化学键: 6