4-(3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine

• ChemBase ID: 681403
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1c(ccn1CCCN1CCOCC1)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCCN1CCOCC1
• InChI: InChI=1S/C21H25N5O2/c1-27-21-7-6-19(22-23-21)17-4-2-5-18(16-17)20-8-11-26(24-20)10-3-9-25-12-14-28-15-13-25/h2,4-8,11,16H,3,9-10,12-15H2,1H3
• InChIKey: GAHPXTKJVJHANI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine
• IUPAC Traditional name: 4-(3-{3-[3-(6-methoxypyridazin-3-yl)phenyl]pyrazol-1-yl}propyl)morpholine
• Synonyms: 4-(3-{3-[3-(6-methoxy-3-pyridazinyl)phenyl]-1H-pyrazol-1-yl}propyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.53265435
• LogD (pH = 7.4): 2.1873488
• Log P: 2.566705
• Molar Refractivity: 120.9319 cm^3
• Polarizability: 44.10221 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.65
• LOG S: -3.23
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 7