3-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

• ChemBase ID: 675691
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1n(ccc1c1cc(c2nnc(cc2)OC)ccc1)CC1CC1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC1CC1
• InChI: InChI=1S/C18H18N4O/c1-23-18-8-7-16(19-20-18)14-3-2-4-15(11-14)17-9-10-22(21-17)12-13-5-6-13/h2-4,7-11,13H,5-6,12H2,1H3
• InChIKey: ILSRRGOJRYPQQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine
• IUPAC Traditional name: 3-{3-[1-(cyclopropylmethyl)pyrazol-3-yl]phenyl}-6-methoxypyridazine
• Synonyms: 3-{3-[1-(cyclopropylmethyl)-1H-pyrazol-3-yl]phenyl}-6-methoxypyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4870582
• LogD (pH = 7.4): 3.487177
• Log P: 3.4871783
• Molar Refractivity: 100.9149 cm^3
• Polarizability: 36.385773 Å^3
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.24
• LOG S: -4.2
• Polar Surface Area: 52.83 Å^2
• Rotatable Bonds: 5