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

• ChemBase ID: 458300
• Molecular Formular: C20H21FN6O2
• Molecular Mass: 396.4181432
• Monoisotopic Mass: 396.17100216
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2[nH]ccc2)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccc[nH]1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H21FN6O2/c21-14-3-1-4-15(13-14)24-20(29)25-18-6-10-23-27(18)16-7-11-26(12-8-16)19(28)17-5-2-9-22-17/h1-6,9-10,13,16,22H,7-8,11-12H2,(H2,24,25,29)
• InChIKey: TUPJUENURLAAHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-{1-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-{2-[1-(1H-pyrrole-2-carbonyl)piperidin-4-yl]pyrazol-3-yl}urea
• Synonyms: N-(3-fluorophenyl)-N'-{1-[1-(1H-pyrrol-2-ylcarbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.339352
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8862076
• LogD (pH = 7.4): 1.8862201
• Log P: 1.8862683
• Molar Refractivity: 119.455 cm^3
• Polarizability: 39.245678 Å^3
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 0.84
• LOG S: -2.81
• Polar Surface Area: 95.05 Å^2
• Rotatable Bonds: 4