3-[1-(1-ethylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase ID: 552672
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: c1(n(ncc1)C1CCN(CC1)CC)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: CCN1CCC(CC1)n1nccc1NC(=O)Nc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c1-2-22-10-7-15(8-11-22)23-16(6-9-19-23)21-17(24)20-14-5-3-4-13(18)12-14/h3-6,9,12,15H,2,7-8,10-11H2,1H3,(H2,20,21,24)
• InChIKey: XJYUIKIBWLWOGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-ethylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea
• IUPAC Traditional name: 3-[2-(1-ethylpiperidin-4-yl)pyrazol-3-yl]-1-(3-fluorophenyl)urea
• Synonyms: N-[1-(1-ethyl-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(3-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.342799
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0164906
• LogD (pH = 7.4): 0.59658116
• Log P: 2.1621222
• Molar Refractivity: 104.6256 cm^3
• Polarizability: 34.184196 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.37
• LOG S: -4.64
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 3