N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridazin-3-amine

• ChemBase ID: 745404
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: n1(ncc(c1)CN(c1nnc(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C16H17N5/c1-13-8-9-16(19-18-13)20(2)11-14-10-17-21(12-14)15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3
• InChIKey: GYHAFIJJNXXMKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]pyridazin-3-amine
• IUPAC Traditional name: N,6-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]pyridazin-3-amine
• Synonyms: N,6-dimethyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-3-pyridazinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3870265
• LogD (pH = 7.4): 2.419536
• Log P: 2.4199667
• Molar Refractivity: 86.0723 cm^3
• Polarizability: 31.807915 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.41
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 4