3-{4-[6-(cyclopropylamino)pyridazin-3-yl]phenyl}propanoic acid

• ChemBase ID: 321135
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: n1nc(NC2CC2)ccc1c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ccc(nn1)NC1CC1
• InChI: InChI=1S/C16H17N3O2/c20-16(21)10-3-11-1-4-12(5-2-11)14-8-9-15(19-18-14)17-13-6-7-13/h1-2,4-5,8-9,13H,3,6-7,10H2,(H,17,19)(H,20,21)
• InChIKey: XJYNDOFNLSQLPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[6-(cyclopropylamino)pyridazin-3-yl]phenyl}propanoic acid
• IUPAC Traditional name: 3-{4-[6-(cyclopropylamino)pyridazin-3-yl]phenyl}propanoic acid
• Synonyms: 3-{4-[6-(cyclopropylamino)pyridazin-3-yl]phenyl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4245286
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1483979
• LogD (pH = 7.4): -0.5695827
• Log P: 2.0096138
• Molar Refractivity: 82.1557 cm^3
• Polarizability: 31.457535 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -2.5
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6