3-(propan-2-yloxy)-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase ID: 842321
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: n1n(Cc2nccs2)ccc1c1cc(c2nnc(OC(C)C)cc2)ccc1
• Canonical SMILES: CC(Oc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1nccs1)C
• InChI: InChI=1S/C20H19N5OS/c1-14(2)26-19-7-6-17(22-23-19)15-4-3-5-16(12-15)18-8-10-25(24-18)13-20-21-9-11-27-20/h3-12,14H,13H2,1-2H3
• InChIKey: DRSOFIIPRYUOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC Traditional name: 3-isopropoxy-6-{3-[1-(1,3-thiazol-2-ylmethyl)pyrazol-3-yl]phenyl}pyridazine
• Synonyms: 3-isopropoxy-6-{3-[1-(1,3-thiazol-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.935472
• LogD (pH = 7.4): 3.9364045
• Log P: 3.9364164
• Molar Refractivity: 117.2883 cm^3
• Polarizability: 42.59565 Å^3
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.7
• Polar Surface Area: 65.72 Å^2
• Rotatable Bonds: 6