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

• ChemBase编号: 393300
• 分子式: C22H26FN5O2
• 平均质量: 411.4725432
• 单一同位素质量: 411.20705332
• SMILES: c1(n(ncc1)C1CCN(Cc2oc(cc2)CC)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCc1ccc(o1)CN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O2/c1-2-19-6-7-20(30-19)15-27-12-9-18(10-13-27)28-21(8-11-24-28)26-22(29)25-17-5-3-4-16(23)14-17/h3-8,11,14,18H,2,9-10,12-13,15H2,1H3,(H2,25,26,29)
• InChIKey: DTSGFUGKDRFLHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.3413105
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6798239
• LogD (pH = 7.4): 2.4539359
• Log P: 3.3121178
• 摩尔折射率: 126.5542 cm^3
• 极化性: 42.411304 Å^3
• 极化表面积: 75.33 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: 3.83
• LOG S: -6.42
• 极化表面积: 75.33 Å^2
• 可自由旋转的化学键: 5