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

• ChemBase编号: 823816
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O3/c20-13-3-1-2-12(8-13)14-10-21-24-17(14)11-4-6-25(7-5-11)16(26)9-15-18(27)23-19(28)22-15/h1-3,8,10-11,15H,4-7,9H2,(H,21,24)(H2,22,23,27,28)
• InChIKey: KFIPXPKIVRGMSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.630063
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32439166
• LogD (pH = 7.4): 0.32196814
• Log P: 0.32448927
• 摩尔折射率: 98.9711 cm^3
• 极化性: 38.386475 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.71
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 4