3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 782770
• Molecular Formular: C15H21N7O
• Molecular Mass: 315.37354
• Monoisotopic Mass: 315.18075833
• SMILES: c1([nH]nc(c1)C)C(=O)NCCN1CCN(c2ncccn2)CC1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)NCCN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C15H21N7O/c1-12-11-13(20-19-12)14(23)16-5-6-21-7-9-22(10-8-21)15-17-3-2-4-18-15/h2-4,11H,5-10H2,1H3,(H,16,23)(H,19,20)
• InChIKey: MGOJYPMVFXHCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-methyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.876142
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.95849776
• LogD (pH = 7.4): -0.12022509
• Log P: -0.08472256
• Molar Refractivity: 89.3675 cm^3
• Polarizability: 32.563473 Å^3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.3
• Polar Surface Area: 90.04 Å^2
• Rotatable Bonds: 5