3-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine

• ChemBase ID: 841322
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c([nH]nc1)C1CCN(c2nnc(cc2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-14-7-8-18(22-21-14)24-11-9-16(10-12-24)19-17(13-20-23-19)15-5-3-2-4-6-15/h2-8,13,16H,9-12H2,1H3,(H,20,23)
• InChIKey: DREBXKMPTPEHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine
• IUPAC Traditional name: 3-methyl-6-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]pyridazine
• Synonyms: 3-methyl-6-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]pyridazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457037
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6403384
• LogD (pH = 7.4): 2.6738763
• Log P: 2.674321
• Molar Refractivity: 98.6617 cm^3
• Polarizability: 37.224384 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -4.03
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3