2-butyl-5-{1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,3-benzoxazole

• ChemBase ID: 359208
• Molecular Formular: C18H20N4O2
• Molecular Mass: 324.377
• Monoisotopic Mass: 324.1586259
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)Cc2c([nH]nc2)CC1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H20N4O2/c1-2-3-4-17-20-15-9-12(5-6-16(15)24-17)18(23)22-8-7-14-13(11-22)10-19-21-14/h5-6,9-10H,2-4,7-8,11H2,1H3,(H,19,21)
• InChIKey: ZPGGUQXWRWZNBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0903497
• LogD (pH = 7.4): 2.0904388
• Log P: 2.090441
• Molar Refractivity: 91.462 cm^3
• Polarizability: 35.139145 Å^3
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -4.5
• Polar Surface Area: 75.02 Å^2
• Rotatable Bonds: 2