3-(1-methyl-1H-pyrazol-5-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase ID: 773631
• Molecular Formular: C17H23N5O
• Molecular Mass: 313.39742
• Monoisotopic Mass: 313.19026038
• SMILES: c1(NC(=O)NCCCN2c3c(CCC2)cccc3)n(ncc1)C
• Canonical SMILES: O=C(Nc1ccnn1C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C17H23N5O/c1-21-16(9-11-19-21)20-17(23)18-10-5-13-22-12-4-7-14-6-2-3-8-15(14)22/h2-3,6,8-9,11H,4-5,7,10,12-13H2,1H3,(H2,18,20,23)
• InChIKey: QTQCUZMGCVAHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrazol-5-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(2-methylpyrazol-3-yl)urea
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-N'-(1-methyl-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3651285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7810692
• LogD (pH = 7.4): 2.0672204
• Log P: 2.0724194
• Molar Refractivity: 103.9447 cm^3
• Polarizability: 34.052658 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: 2
• H Donor: 2
• Log P: 2.54
• LOG S: -3.65
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 5