5-{1-[(5-chloro-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: 407915
• 分子式: C25H33ClFN5O2
• 平均质量: 490.0132232
• 单一同位素质量: 489.23068122
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2c(n(nc2C)C)Cl)CC1)CC(C)C
• Canonical SMILES: CC(CN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C25H33ClFN5O2/c1-16(2)14-32-23(33)25(28-24(32)34,13-18-6-5-7-20(27)12-18)19-8-10-31(11-9-19)15-21-17(3)29-30(4)22(21)26/h5-7,12,16,19H,8-11,13-15H2,1-4H3,(H,28,34)
• InChIKey: JVYKTTQBQFELCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chloro-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-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-fluorophenyl)methyl]-3-(2-methylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(5-chloro-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: 10.285413
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5243388
• LogD (pH = 7.4): 3.1756365
• Log P: 3.5516748
• 摩尔折射率: 142.1635 cm^3
• 极化性: 50.131474 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: 4.1
• LOG S: -5.9
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6