{2-[6-(cyclopentylamino)pyridazin-3-yl]phenyl}methanol

• ChemBase ID: 365616
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1nc(NC2CCCC2)ccc1c1c(CO)cccc1
• Canonical SMILES: OCc1ccccc1c1ccc(nn1)NC1CCCC1
• InChI: InChI=1S/C16H19N3O/c20-11-12-5-1-4-8-14(12)15-9-10-16(19-18-15)17-13-6-2-3-7-13/h1,4-5,8-10,13,20H,2-3,6-7,11H2,(H,17,19)
• InChIKey: LEAGRRZFWJLDLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[6-(cyclopentylamino)pyridazin-3-yl]phenyl}methanol
• IUPAC Traditional name: {2-[6-(cyclopentylamino)pyridazin-3-yl]phenyl}methanol
• Synonyms: {2-[6-(cyclopentylamino)pyridazin-3-yl]phenyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.083264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.456783
• LogD (pH = 7.4): 2.463382
• Log P: 2.463467
• Molar Refractivity: 82.265 cm^3
• Polarizability: 31.589949 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.46
• LOG S: -3.26
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 4