1-(3-methyl-1H-pyrazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase ID: 408450
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)[nH]nc(c1)C
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O/c1-12-4-3-5-17-15(12)11-20-6-8-21(9-7-20)16(22)14-10-13(2)18-19-14/h3-5,10H,6-9,11H2,1-2H3,(H,18,19)
• InChIKey: BYPSJJAVSCHVCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methyl-1H-pyrazole-5-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC Traditional name: 1-(5-methyl-2H-pyrazole-3-carbonyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• Synonyms: 1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4-[(3-methyl-2-pyridinyl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.845455
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.14810732
• LogD (pH = 7.4): 0.5649819
• Log P: 0.57560706
• Molar Refractivity: 86.111 cm^3
• Polarizability: 32.205986 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.78
• LOG S: -0.73
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 3