3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

• ChemBase ID: 489555
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(Oc2nnc(cc2)C)c(ccc(c1)CN1CCCC1)OC
• Canonical SMILES: COc1ccc(cc1Oc1ccc(nn1)C)CN1CCCC1
• InChI: InChI=1S/C17H21N3O2/c1-13-5-8-17(19-18-13)22-16-11-14(6-7-15(16)21-2)12-20-9-3-4-10-20/h5-8,11H,3-4,9-10,12H2,1-2H3
• InChIKey: KYRSEHBDVQFFME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• IUPAC Traditional name: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine
• Synonyms: 3-[2-methoxy-5-(pyrrolidin-1-ylmethyl)phenoxy]-6-methylpyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5604206
• LogD (pH = 7.4): 1.2088841
• Log P: 2.1914413
• Molar Refractivity: 87.4571 cm^3
• Polarizability: 33.15921 Å^3
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.31
• LOG S: -1.49
• Polar Surface Area: 47.48 Å^2
• Rotatable Bonds: 5