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

• ChemBase编号: 327433
• 分子式: C25H34FN5O2
• 平均质量: 455.5681632
• 单一同位素质量: 455.26965357
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(nn(c2)C)C)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1cn(nc1C)C)C
• InChI: InChI=1S/C25H34FN5O2/c1-17(2)14-31-23(32)25(27-24(31)33,13-19-6-5-7-22(26)12-19)21-8-10-30(11-9-21)16-20-15-29(4)28-18(20)3/h5-7,12,15,17,21H,8-11,13-14,16H2,1-4H3,(H,27,33)
• InChIKey: PSQZARCZTAZQAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.860798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5673056
• LogD (pH = 7.4): 2.341079
• Log P: 3.2326195
• 摩尔折射率: 137.3576 cm^3
• 极化性: 48.19105 Å^3
• 极化表面积: 70.47 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: 5
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.67
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6