5-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase ID: 429488
• Molecular Formular: C21H18N6O
• Molecular Mass: 370.40722
• Monoisotopic Mass: 370.15420923
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c(c3ncn[nH]3)cccc2)C1)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ncn1)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C21H18N6O/c28-21(16-9-5-4-8-15(16)20-22-13-23-26-20)27-11-10-18-17(12-27)19(25-24-18)14-6-2-1-3-7-14/h1-9,13H,10-12H2,(H,24,25)(H,22,23,26)
• InChIKey: PVMIWYURXNBVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 3-(2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}phenyl)-2H-1,2,4-triazole
• Synonyms: 3-phenyl-5-[2-(1H-1,2,4-triazol-5-yl)benzoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.120646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7054155
• LogD (pH = 7.4): 2.6329644
• Log P: 2.7065938
• Molar Refractivity: 119.2546 cm^3
• Polarizability: 41.508614 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.81
• LOG S: -4.3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 3