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

• ChemBase编号: 681476
• 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)COc2ccc(cc2)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)COc1ccc(cc1)C)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c1-17-5-7-21(8-6-17)33-16-23(31)29-13-10-20(11-14-29)30-22(9-12-26-30)28-24(32)27-19-4-2-3-18(25)15-19/h2-9,12,15,20H,10-11,13-14,16H2,1H3,(H2,27,28,32)
• InChIKey: LQZKCYPRMFICSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.340999
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.062473
• LogD (pH = 7.4): 3.0624855
• Log P: 3.0625336
• 摩尔折射率: 135.1515 cm^3
• 极化性: 46.001617 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: 3.12
• LOG S: -6.71
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6