3-methoxy-6-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase ID: 444864
• Molecular Formular: C22H21N5O
• Molecular Mass: 371.43504
• Monoisotopic Mass: 371.17461032
• SMILES: n1c(ccn1CCCc1cnccc1)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCCc1cccnc1
• InChI: InChI=1S/C22H21N5O/c1-28-22-10-9-20(24-25-22)18-7-2-8-19(15-18)21-11-14-27(26-21)13-4-6-17-5-3-12-23-16-17/h2-3,5,7-12,14-16H,4,6,13H2,1H3
• InChIKey: USQKUXUBVRHGRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-6-(3-{1-[3-(pyridin-3-yl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC Traditional name: 3-methoxy-6-(3-{1-[3-(pyridin-3-yl)propyl]pyrazol-3-yl}phenyl)pyridazine
• Synonyms: 3-methoxy-6-(3-{1-[3-(3-pyridinyl)propyl]-1H-pyrazol-3-yl}phenyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6660373
• LogD (pH = 7.4): 3.941131
• Log P: 3.9466317
• Molar Refractivity: 120.7846 cm^3
• Polarizability: 43.900394 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.24
• LOG S: -3.38
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 7