5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione

• ChemBase编号: 466529
• 分子式: C22H28FN5O2
• 平均质量: 413.4884232
• 单一同位素质量: 413.22270338
• SMILES: C1(C(=O)NC(=O)N1)(Cc1c(F)cccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C1(NC(=O)NC1=O)Cc1ccccc1F)C
• InChI: InChI=1S/C22H28FN5O2/c1-3-28-14-17(15(2)26-28)13-27-10-8-18(9-11-27)22(20(29)24-21(30)25-22)12-16-6-4-5-7-19(16)23/h4-7,14,18H,3,8-13H2,1-2H3,(H2,24,25,29,30)
• InChIKey: ZESGRJWQZPWCKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.641318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48285097
• LogD (pH = 7.4): 1.2862738
• Log P: 1.9585608
• 摩尔折射率: 123.4653 cm^3
• 极化性: 42.684345 Å^3
• 极化表面积: 79.26 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: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -4.02
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5