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

• ChemBase编号: 580537
• 分子式: C19H20FN5O3
• 平均质量: 385.3922032
• 单一同位素质量: 385.15501775
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)F
• InChI: InChI=1S/C19H20FN5O3/c20-14-3-1-2-13(8-14)15-9-21-23-18(15)12-4-6-24(7-5-12)17(27)11-25-10-16(26)22-19(25)28/h1-3,8-9,12H,4-7,10-11H2,(H,21,23)(H,22,26,28)
• InChIKey: XSSXQPFOKDMBMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-(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: 9.617726
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09909784
• LogD (pH = 7.4): 0.0966028
• Log P: 0.09919631
• 摩尔折射率: 99.4231 cm^3
• 极化性: 38.386475 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.12
• LOG S: -2.97
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 4