3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase ID: 547109
• Molecular Formular: C16H20N4O3
• Molecular Mass: 316.355
• Monoisotopic Mass: 316.15354052
• SMILES: C(=O)(N([C@@H]1[C@@H](O)COC1)CC)Nc1cc(n2nccc2)ccc1
• Canonical SMILES: CCN([C@H]1COC[C@@H]1O)C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H20N4O3/c1-2-19(14-10-23-11-15(14)21)16(22)18-12-5-3-6-13(9-12)20-8-4-7-17-20/h3-9,14-15,21H,2,10-11H2,1H3,(H,18,22)/t14-,15-/m0/s1
• InChIKey: GLGYHWKWKJDMHV-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC Traditional name: 3-ethyl-3-[(3S,4R)-4-hydroxyoxolan-3-yl]-1-[3-(pyrazol-1-yl)phenyl]urea
• Synonyms: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]-N'-[3-(1H-pyrazol-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.031469
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.9782638
• LogD (pH = 7.4): 0.9783192
• Log P: 0.9783209
• Molar Refractivity: 87.2086 cm^3
• Polarizability: 33.225353 Å^3
• Polar Surface Area: 79.62 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: 0.5
• LOG S: -1.93
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 4