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

• ChemBase ID: 624871
• Molecular Formular: C19H26FN5O2
• Molecular Mass: 375.4404432
• Monoisotopic Mass: 375.20705332
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCF)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: FCCCN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C19H26FN5O2/c1-27-17-6-3-2-5-16(17)22-19(26)23-18-7-11-21-25(18)15-8-13-24(14-9-15)12-4-10-20/h2-3,5-7,11,15H,4,8-10,12-14H2,1H3,(H2,22,23,26)
• InChIKey: DXBMFWLCNXOXDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.728601
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.410899
• LogD (pH = 7.4): 0.20354724
• Log P: 1.6570787
• Molar Refractivity: 115.5894 cm^3
• Polarizability: 38.586765 Å^3
• Polar Surface Area: 71.42 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: 2.79
• LOG S: -4.32
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6