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

• ChemBase编号: 361974
• 分子式: C26H36FN5O2
• 平均质量: 469.5947432
• 单一同位素质量: 469.28530364
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(nn(c2)CC)C)CC1)CC(C)C
• Canonical SMILES: CCn1nc(c(c1)CN1CCC(CC1)C1(Cc2cccc(c2)F)NC(=O)N(C1=O)CC(C)C)C
• InChI: InChI=1S/C26H36FN5O2/c1-5-31-17-21(19(4)29-31)16-30-11-9-22(10-12-30)26(14-20-7-6-8-23(27)13-20)24(33)32(15-18(2)3)25(34)28-26/h6-8,13,17-18,22H,5,9-12,14-16H2,1-4H3,(H,28,34)
• InChIKey: IWKSLEYKHDVVFX-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-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(3-fluorobenzyl)-3-isobutyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.859804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.95835274
• LogD (pH = 7.4): 2.732377
• Log P: 3.5894275
• 摩尔折射率: 142.1062 cm^3
• 极化性: 50.027855 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 3.7
• LOG S: -5.59
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6