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

• ChemBase编号: 321939
• 分子式: C24H26FN5O2
• 平均质量: 435.4939432
• 单一同位素质量: 435.20705332
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)Cc1ccccc1F)Nc1ccccc1C
• InChI: InChI=1S/C24H26FN5O2/c1-17-6-2-5-9-21(17)27-24(32)28-22-10-13-26-30(22)19-11-14-29(15-12-19)23(31)16-18-7-3-4-8-20(18)25/h2-10,13,19H,11-12,14-16H2,1H3,(H2,27,28,32)
• InChIKey: BBMSPFYNAPMQQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.707451
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3799095
• LogD (pH = 7.4): 3.3799489
• Log P: 3.3799698
• 摩尔折射率: 133.9113 cm^3
• 极化性: 45.297096 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 4.08
• LOG S: -7.07
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5