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

• ChemBase ID: 468588
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(c2nnc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C19H21N5/c1-14-9-10-18(22-21-14)24-11-5-8-16(13-24)19-17(12-20-23-19)15-6-3-2-4-7-15/h2-4,6-7,9-10,12,16H,5,8,11,13H2,1H3,(H,20,23)
• InChIKey: QZRXHNSKKQPOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.397363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.682315
• LogD (pH = 7.4): 2.7154386
• Log P: 2.7158778
• Molar Refractivity: 98.5629 cm^3
• Polarizability: 37.22415 Å^3
• Polar Surface Area: 57.7 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -4.04
• Polar Surface Area: 57.7 Å^2