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

• ChemBase编号: 350796
• 分子式: C24H30FN5O2
• 平均质量: 439.5257032
• 单一同位素质量: 439.23835345
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(n[nH]c2)c2ccc(cc2)F)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C24H30FN5O2/c1-4-24(22(31)30(14-16(2)3)23(32)27-24)19-9-11-29(12-10-19)15-18-13-26-28-21(18)17-5-7-20(25)8-6-17/h5-8,13,19H,2,4,9-12,14-15H2,1,3H3,(H,26,28)(H,27,32)
• InChIKey: VPQDECJJRDFEAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.592344
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.68320864
• LogD (pH = 7.4): 2.4229765
• Log P: 3.607153
• 摩尔折射率: 121.9198 cm^3
• 极化性: 47.598392 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 6