4-(1-{4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]phenyl}ethyl)morpholine

• ChemBase ID: 460176
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: n1(c(ncc1)C)c1nnc(c2ccc(C(N3CCOCC3)C)cc2)cc1
• Canonical SMILES: CC(c1ccc(cc1)c1ccc(nn1)n1ccnc1C)N1CCOCC1
• InChI: InChI=1S/C20H23N5O/c1-15(24-11-13-26-14-12-24)17-3-5-18(6-4-17)19-7-8-20(23-22-19)25-10-9-21-16(25)2/h3-10,15H,11-14H2,1-2H3
• InChIKey: KXISUGWBKUWRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]phenyl}ethyl)morpholine
• IUPAC Traditional name: 4-(1-{4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]phenyl}ethyl)morpholine
• Synonyms: 4-(1-{4-[6-(2-methyl-1H-imidazol-1-yl)pyridazin-3-yl]phenyl}ethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.41491815
• LogD (pH = 7.4): 2.0078638
• Log P: 2.4290373
• Molar Refractivity: 113.2672 cm^3
• Polarizability: 40.22843 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -2.15
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 4