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

• ChemBase ID: 426014
• Molecular Formular: C23H32FN5O
• Molecular Mass: 413.5314832
• Monoisotopic Mass: 413.25908889
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCC1CCCC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CCCC1CCCC1)Nc1cccc(c1)F
• InChI: InChI=1S/C23H32FN5O/c24-19-8-3-9-20(17-19)26-23(30)27-22-10-13-25-29(22)21-11-15-28(16-12-21)14-4-7-18-5-1-2-6-18/h3,8-10,13,17-18,21H,1-2,4-7,11-12,14-16H2,(H2,26,27,30)
• InChIKey: IWFQDTJWMQKWBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.346192
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9248418
• LogD (pH = 7.4): 2.275398
• Log P: 4.1663723
• Molar Refractivity: 130.3 cm^3
• Polarizability: 44.482468 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.82
• LOG S: -6.84
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7