4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

• ChemBase ID: 397386
• Molecular Formular: C19H21ClN4O
• Molecular Mass: 356.84924
• Monoisotopic Mass: 356.14038899
• SMILES: N1(c2nnc(cc2)Cl)CCN(Cc2ccc(C#CCCO)cc2)CC1
• Canonical SMILES: OCCC#Cc1ccc(cc1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H21ClN4O/c20-18-8-9-19(22-21-18)24-12-10-23(11-13-24)15-17-6-4-16(5-7-17)3-1-2-14-25/h4-9,25H,2,10-15H2
• InChIKey: WXXGNKVTSJQIQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• IUPAC Traditional name: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol
• Synonyms: 4-(4-{[4-(6-chloropyridazin-3-yl)piperazin-1-yl]methyl}phenyl)but-3-yn-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.596411
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0161076
• LogD (pH = 7.4): 2.5893877
• Log P: 2.8692749
• Molar Refractivity: 102.2381 cm^3
• Polarizability: 38.095314 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.98
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 6