3-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine

• ChemBase ID: 764404
• Molecular Formular: C16H23N5
• Molecular Mass: 285.38732
• Monoisotopic Mass: 285.19534576
• SMILES: c12CN(c3nc(cnc3C)C)CCc1[nH]nc2CCCC
• Canonical SMILES: CCCCc1n[nH]c2c1CN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C16H23N5/c1-4-5-6-14-13-10-21(8-7-15(13)20-19-14)16-12(3)17-9-11(2)18-16/h9H,4-8,10H2,1-3H3,(H,19,20)
• InChIKey: ADRSYVMPXNIQOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-butyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine
• IUPAC Traditional name: 3-{3-butyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2,5-dimethylpyrazine
• Synonyms: 3-butyl-5-(3,6-dimethyl-2-pyrazinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.769015
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9819686
• LogD (pH = 7.4): 1.9840053
• Log P: 1.9840313
• Molar Refractivity: 85.6872 cm^3
• Polarizability: 31.60452 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.37
• LOG S: -4.16
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4