6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

• ChemBase ID: 564488
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1(c(ccn1)CN1CCN(c2nc(C(=O)N)cnc2)CC1)c1ccccc1
• Canonical SMILES: NC(=O)c1cncc(n1)N1CCN(CC1)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C19H21N7O/c20-19(27)17-12-21-13-18(23-17)25-10-8-24(9-11-25)14-16-6-7-22-26(16)15-4-2-1-3-5-15/h1-7,12-13H,8-11,14H2,(H2,20,27)
• InChIKey: UYSPYJODTPESOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{4-[(2-phenylpyrazol-3-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• Synonyms: 6-{4-[(1-phenyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.07991078
• LogD (pH = 7.4): 0.9900296
• Log P: 1.0543053
• Molar Refractivity: 104.0946 cm^3
• Polarizability: 39.190407 Å^3
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.32
• Polar Surface Area: 93.17 Å^2
• Rotatable Bonds: 5