3-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-6-methylpyridazine

• ChemBase ID: 489518
• Molecular Formular: C20H23N5
• Molecular Mass: 333.43012
• Monoisotopic Mass: 333.19534576
• SMILES: c1(c(C2CN(c3nnc(cc3)C)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: Cc1ccc(nn1)N1CCCC(C1)c1[nH]ncc1Cc1ccccc1
• InChI: InChI=1S/C20H23N5/c1-15-9-10-19(23-22-15)25-11-5-8-17(14-25)20-18(13-21-24-20)12-16-6-3-2-4-7-16/h2-4,6-7,9-10,13,17H,5,8,11-12,14H2,1H3,(H,21,24)
• InChIKey: WMUWINJNMNLUHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993368
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1267812
• LogD (pH = 7.4): 3.160006
• Log P: 3.1604464
• Molar Refractivity: 103.1639 cm^3
• Polarizability: 37.60942 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -4.17
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4