3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

• ChemBase ID: 573570
• Molecular Formular: C19H17N5S
• Molecular Mass: 347.43678
• Monoisotopic Mass: 347.12046657
• SMILES: n1n(Cc2c(ncs2)C)ccc1c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1scnc1C
• InChI: InChI=1S/C19H17N5S/c1-13-6-7-17(22-21-13)15-4-3-5-16(10-15)18-8-9-24(23-18)11-19-14(2)20-12-25-19/h3-10,12H,11H2,1-2H3
• InChIKey: BLURKGVFNPYIBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine
• IUPAC Traditional name: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyridazine
• Synonyms: 3-methyl-6-(3-{1-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyridazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.045982
• LogD (pH = 7.4): 3.0482318
• Log P: 3.0482605
• Molar Refractivity: 110.9843 cm^3
• Polarizability: 39.93004 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.64
• LOG S: -3.99
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4