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

• ChemBase编号: 749800
• 分子式: C24H26FN5O3
• 平均质量: 451.4933432
• 单一同位素质量: 451.20196794
• SMILES: c1(n(ncc1)C1CCN(C(=O)C(c2ccccc2)OC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COC(C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F)c1ccccc1
• InChI: InChI=1S/C24H26FN5O3/c1-33-22(17-6-3-2-4-7-17)23(31)29-14-11-20(12-15-29)30-21(10-13-26-30)28-24(32)27-19-9-5-8-18(25)16-19/h2-10,13,16,20,22H,11-12,14-15H2,1H3,(H2,27,28,32)
• InChIKey: JZCFUMSRLDNQGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-{2-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]pyrazol-3-yl}urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[methoxy(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): 2.7944558
• LogD (pH = 7.4): 2.7944684
• Log P: 2.7945166
• 摩尔折射率: 134.9595 cm^3
• 极化性: 46.08584 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.17
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5