2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

• ChemBase ID: 689441
• Molecular Formular: C20H17N5
• Molecular Mass: 327.38248
• Monoisotopic Mass: 327.14839557
• SMILES: n1n(Cc2ncccc2C)ccc1c1cc(c2nccnc2)ccc1
• Canonical SMILES: Cc1cccnc1Cn1ccc(n1)c1cccc(c1)c1nccnc1
• InChI: InChI=1S/C20H17N5/c1-15-4-3-8-22-20(15)14-25-11-7-18(24-25)16-5-2-6-17(12-16)19-13-21-9-10-23-19/h2-13H,14H2,1H3
• InChIKey: YABWPYUUHDPFTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{1-[(3-methylpyridin-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine
• IUPAC Traditional name: 2-(3-{1-[(3-methylpyridin-2-yl)methyl]pyrazol-3-yl}phenyl)pyrazine
• Synonyms: 2-(3-{1-[(3-methyl-2-pyridinyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9791317
• LogD (pH = 7.4): 3.1312408
• Log P: 3.1336064
• Molar Refractivity: 107.1507 cm^3
• Polarizability: 39.567738 Å^3
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.72
• LOG S: -2.61
• Polar Surface Area: 56.49 Å^2
• Rotatable Bonds: 4