3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea

• ChemBase ID: 847913
• Molecular Formular: C17H21FN4O
• Molecular Mass: 316.3732432
• Monoisotopic Mass: 316.16993953
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc(c(cc1)F)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C17H21FN4O/c1-12-11-14(5-6-15(12)18)21-17(23)19-8-2-10-22-16(7-9-20-22)13-3-4-13/h5-7,9,11,13H,2-4,8,10H2,1H3,(H2,19,21,23)
• InChIKey: KRKXWNDTEYIKQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(4-fluoro-3-methylphenyl)urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(4-fluoro-3-methylphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906115
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6697938
• LogD (pH = 7.4): 2.6700776
• Log P: 2.6700814
• Molar Refractivity: 99.9529 cm^3
• Polarizability: 32.591484 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.54
• LOG S: -4.53
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6