3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea

• ChemBase ID: 606192
• Molecular Formular: C15H18FN5O
• Molecular Mass: 303.3347232
• Monoisotopic Mass: 303.14953844
• SMILES: c1(c2ccc(NC(=O)NC[C@H]3NC[C@H](C3)F)cc2)c[nH]nc1
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)Nc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C15H18FN5O/c16-12-5-14(17-8-12)9-18-15(22)21-13-3-1-10(2-4-13)11-6-19-20-7-11/h1-4,6-7,12,14,17H,5,8-9H2,(H,19,20)(H2,18,21,22)/t12-,14-/m0/s1
• InChIKey: OZXNXTPWPUGJGI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• IUPAC Traditional name: 3-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-1-[4-(1H-pyrazol-4-yl)phenyl]urea
• Synonyms: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-N'-[4-(1H-pyrazol-4-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.355205
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): -2.1056888
• LogD (pH = 7.4): -0.5850368
• Log P: 0.89705133
• Molar Refractivity: 82.8794 cm^3
• Polarizability: 31.947208 Å^3
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 1.35
• LOG S: -2.56
• Polar Surface Area: 81.84 Å^2
• Rotatable Bonds: 4