1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea

• ChemBase ID: 567838
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n1(ncc(c1)NC(=O)NC1CC(=O)Nc2c1cccc2)C(C)C
• Canonical SMILES: O=C(NC1CC(=O)Nc2c1cccc2)Nc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H19N5O2/c1-10(2)21-9-11(8-17-21)18-16(23)20-14-7-15(22)19-13-6-4-3-5-12(13)14/h3-6,8-10,14H,7H2,1-2H3,(H,19,22)(H2,18,20,23)
• InChIKey: WBAFWPDVWMPCFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)-3-[1-(propan-2-yl)-1H-pyrazol-4-yl]urea
• IUPAC Traditional name: 3-(1-isopropylpyrazol-4-yl)-1-(2-oxo-3,4-dihydro-1H-quinolin-4-yl)urea
• Synonyms: N-(1-isopropyl-1H-pyrazol-4-yl)-N'-(2-oxo-1,2,3,4-tetrahydroquinolin-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.376026
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.2626027
• LogD (pH = 7.4): 1.2625782
• Log P: 1.2626221
• Molar Refractivity: 99.8513 cm^3
• Polarizability: 32.36459 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.08
• LOG S: -2.41
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 3