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

• ChemBase ID: 533365
• Molecular Formular: C17H21FN6O2
• Molecular Mass: 360.3860432
• Monoisotopic Mass: 360.17100216
• SMILES: c1(n(ncc1)C1CCN(C(=O)CN)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: NCC(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H21FN6O2/c18-12-2-1-3-13(10-12)21-17(26)22-15-4-7-20-24(15)14-5-8-23(9-6-14)16(25)11-19/h1-4,7,10,14H,5-6,8-9,11,19H2,(H2,21,22,26)
• InChIKey: JZHKDJXEQVYRNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.3412695
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3798985
• LogD (pH = 7.4): -0.69579846
• Log P: 0.108078785
• Molar Refractivity: 107.5079 cm^3
• Polarizability: 35.532536 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.23
• LOG S: -2.88
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 4