3-(propan-2-yloxy)-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase ID: 704313
• Molecular Formular: C20H19N5OS
• Molecular Mass: 377.46276
• Monoisotopic Mass: 377.13103125
• SMILES: n1n(ccc1c1cc(c2nnc(OC(C)C)cc2)ccc1)Cc1ncsc1
• Canonical SMILES: CC(Oc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1ncsc1)C
• InChI: InChI=1S/C20H19N5OS/c1-14(2)26-20-7-6-18(22-23-20)15-4-3-5-16(10-15)19-8-9-25(24-19)11-17-12-27-13-21-17/h3-10,12-14H,11H2,1-2H3
• InChIKey: SLFOGYONGMEMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yloxy)-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC Traditional name: 3-isopropoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)pyrazol-3-yl]phenyl}pyridazine
• Synonyms: 3-isopropoxy-6-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9444764
• LogD (pH = 7.4): 3.9447188
• Log P: 3.944722
• Molar Refractivity: 117.4391 cm^3
• Polarizability: 42.59177 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