2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase ID: 460135
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2ncccn2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C19H21N5/c1-14-5-7-15(8-6-14)17-12-22-23-18(17)16-4-2-11-24(13-16)19-20-9-3-10-21-19/h3,5-10,12,16H,2,4,11,13H2,1H3,(H,22,23)
• InChIKey: BAFIIJIYPBUGKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 2-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine
• Synonyms: 2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.455531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.4538193
• LogD (pH = 7.4): 3.4561594
• Log P: 3.4561894
• Molar Refractivity: 97.603 cm^3
• Polarizability: 37.217808 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: 4.15
• LOG S: -5.07
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3