3-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea

• ChemBase ID: 425746
• Molecular Formular: C25H32FN5O
• Molecular Mass: 437.5528832
• Monoisotopic Mass: 437.25908889
• SMILES: c1(n(ncc1)C1CCN(CC2=CC[C@@H]3C([C@H]2C3)(C)C)CC1)NC(=O)Nc1cc(F)ccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)CC1=CC[C@H]2C[C@@H]1C2(C)C)Nc1cccc(c1)F
• InChI: InChI=1S/C25H32FN5O/c1-25(2)18-7-6-17(22(25)14-18)16-30-12-9-21(10-13-30)31-23(8-11-27-31)29-24(32)28-20-5-3-4-19(26)15-20/h3-6,8,11,15,18,21-22H,7,9-10,12-14,16H2,1-2H3,(H2,28,29,32)/t18-,22-/m0/s1
• InChIKey: FMKTVMSVUYGPCR-AVRDEDQJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-1-(3-fluorophenyl)urea
• IUPAC Traditional name: 3-[2-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}piperidin-4-yl)pyrazol-3-yl]-1-(3-fluorophenyl)urea
• Synonyms: N-[1-(1-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-4-piperidinyl)-1H-pyrazol-5-yl]-N'-(3-fluorophenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.344769
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5266949
• LogD (pH = 7.4): 1.9685197
• Log P: 3.8447816
• Molar Refractivity: 138.1127 cm^3
• Polarizability: 47.192215 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 5.0
• LOG S: -6.83
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5