1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-1H-pyrazole

• ChemBase ID: 356266
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cc(n2nccc2)ccc1
• Canonical SMILES: c1cc(CN2CCc3c(C2)c[nH]n3)cc(c1)n1cccn1
• InChI: InChI=1S/C16H17N5/c1-3-13(9-15(4-1)21-7-2-6-18-21)11-20-8-5-16-14(12-20)10-17-19-16/h1-4,6-7,9-10H,5,8,11-12H2,(H,17,19)
• InChIKey: JISIOLMWYIVZSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)-1H-pyrazole
• IUPAC Traditional name: 1-(3-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}phenyl)pyrazole
• Synonyms: 5-[3-(1H-pyrazol-1-yl)benzyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.784007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14411356
• LogD (pH = 7.4): 1.5785344
• Log P: 2.0988302
• Molar Refractivity: 83.9942 cm^3
• Polarizability: 31.895256 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.49
• LOG S: -1.5
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 3