5-(5-{[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-1H-pyrazole

• ChemBase ID: 617442
• Molecular Formular: C18H23N5O
• Molecular Mass: 325.40812
• Monoisotopic Mass: 325.19026038
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(c2[nH]ncc2)cc1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c2c1CN(CC2)Cc1ccc(o1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)9-17-14-11-23(8-6-15(14)21-22-17)10-13-3-4-18(24-13)16-5-7-19-20-16/h3-5,7,12H,6,8-11H2,1-2H3,(H,19,20)(H,21,22)
• InChIKey: VJMFEAGEKRBJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-{[3-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3-(5-{[3-(2-methylpropyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)-2H-pyrazole
• Synonyms: 3-isobutyl-5-{[5-(1H-pyrazol-5-yl)-2-furyl]methyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.222024
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.17589682
• LogD (pH = 7.4): 1.7782791
• Log P: 2.08964
• Molar Refractivity: 95.5357 cm^3
• Polarizability: 36.72157 Å^3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.21
• LOG S: -3.3
• Polar Surface Area: 73.74 Å^2
• Rotatable Bonds: 5