1-(3-fluorophenyl)-3-{1-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase编号: 589887
• 分子式: C23H22FN5O3
• 平均质量: 435.4508832
• 单一同位素质量: 435.17066781
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(=O)c2ccccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C(=O)c1ccccc1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H22FN5O3/c24-17-7-4-8-18(15-17)26-23(32)27-20-9-12-25-29(20)19-10-13-28(14-11-19)22(31)21(30)16-5-2-1-3-6-16/h1-9,12,15,19H,10-11,13-14H2,(H2,26,27,32)
• InChIKey: WYTLQMXIURXWIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(2-oxo-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[oxo(phenyl)acetyl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 11.341001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7459812
• LogD (pH = 7.4): 2.7459939
• Log P: 2.7460418
• 摩尔折射率: 129.7602 cm^3
• 极化性: 43.621765 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.08
• LOG S: -6.67
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5