1-(3-fluorophenyl)-3-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 742712
• Molecular Formular: C22H26FN5O2
• Molecular Mass: 411.4725432
• Monoisotopic Mass: 411.20705332
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2c(NC(=O)Nc3cc(F)ccc3)ccn2)CC1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)C1CC21CCC2)Nc1cccc(c1)F
• InChI: InChI=1S/C22H26FN5O2/c23-15-3-1-4-16(13-15)25-21(30)26-19-5-10-24-28(19)17-6-11-27(12-7-17)20(29)18-14-22(18)8-2-9-22/h1,3-5,10,13,17-18H,2,6-9,11-12,14H2,(H2,25,26,30)
• InChIKey: DNJWJYWJBURMQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-3-[1-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 1-(3-fluorophenyl)-3-[2-(1-{spiro[2.3]hexane-1-carbonyl}piperidin-4-yl)pyrazol-3-yl]urea
• Synonyms: N-(3-fluorophenyl)-N'-{1-[1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinyl]-1H-pyrazol-5-yl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.341001
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.379852
• LogD (pH = 7.4): 2.379866
• Log P: 2.3799138
• Molar Refractivity: 123.3699 cm^3
• Polarizability: 41.727066 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -7.01
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4