3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea

• ChemBase ID: 558813
• Molecular Formular: C16H14F4N4O3
• Molecular Mass: 386.3009728
• Monoisotopic Mass: 386.10020321
• SMILES: C1(OC(Oc2c1cc(NC(=O)NCc1n[nH]c3c1CCC3)cc2)(F)F)(F)F
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H14F4N4O3/c17-15(18)10-6-8(4-5-13(10)26-16(19,20)27-15)22-14(25)21-7-12-9-2-1-3-11(9)23-24-12/h4-6H,1-3,7H2,(H,23,24)(H2,21,22,25)
• InChIKey: PHIGFZVKQDAKAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)urea
• IUPAC Traditional name: 3-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-1-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
• Synonyms: N-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)-N'-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.625774
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8804471
• LogD (pH = 7.4): 3.8805578
• Log P: 3.8805594
• Molar Refractivity: 84.6907 cm^3
• Polarizability: 31.09981 Å^3
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.4
• LOG S: -4.07
• Polar Surface Area: 88.27 Å^2
• Rotatable Bonds: 3