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

• ChemBase编号: 613731
• 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)Cc2cc(OC)ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C24H26FN5O3/c1-33-21-7-2-4-17(14-21)15-23(31)29-12-9-20(10-13-29)30-22(8-11-26-30)28-24(32)27-19-6-3-5-18(25)16-19/h2-8,11,14,16,20H,9-10,12-13,15H2,1H3,(H2,27,28,32)
• InChIKey: PMYRUUDRNWJPDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-3-(1-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC传统名: 1-(3-fluorophenyl)-3-(2-{1-[2-(3-methoxyphenyl)acetyl]piperidin-4-yl}pyrazol-3-yl)urea
• 别名: N-(3-fluorophenyl)-N'-(1-{1-[(3-methoxyphenyl)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): 2.7088165
• LogD (pH = 7.4): 2.7088292
• Log P: 2.708877
• 摩尔折射率: 135.3333 cm^3
• 极化性: 46.073666 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: 4.1
• LOG S: -6.65
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5