3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea

• ChemBase ID: 457627
• Molecular Formular: C14H18FN5O
• Molecular Mass: 291.3240232
• Monoisotopic Mass: 291.14953844
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cnc(F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(nc1)F)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C14H18FN5O/c1-9-12(10(2)20-19-9)4-3-7-16-14(21)18-11-5-6-13(15)17-8-11/h5-6,8H,3-4,7H2,1-2H3,(H,19,20)(H2,16,18,21)
• InChIKey: KJUHIGINMAICEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea
• IUPAC Traditional name: 3-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-(6-fluoropyridin-3-yl)urea
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N'-(6-fluoropyridin-3-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3732605
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5094204
• LogD (pH = 7.4): 1.5128174
• Log P: 1.5128654
• Molar Refractivity: 80.9658 cm^3
• Polarizability: 28.778255 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.29
• LOG S: -3.28
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5