2-butyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydro-1H-pyrrole

• ChemBase ID: 549864
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N1C(C=CC1)CCCC
• Canonical SMILES: CCCCC1C=CCN1C(=O)c1cccc2n1ncc2
• InChI: InChI=1S/C16H19N3O/c1-2-3-6-13-8-5-12-18(13)16(20)15-9-4-7-14-10-11-17-19(14)15/h4-5,7-11,13H,2-3,6,12H2,1H3
• InChIKey: ZFQACVJTGLRYFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydro-1H-pyrrole
• IUPAC Traditional name: 2-butyl-1-{pyrazolo[1,5-a]pyridine-7-carbonyl}-2,5-dihydropyrrole
• Synonyms: 7-[(2-butyl-2,5-dihydro-1H-pyrrol-1-yl)carbonyl]pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9050477
• LogD (pH = 7.4): 2.9051013
• Log P: 2.905102
• Molar Refractivity: 91.2216 cm^3
• Polarizability: 30.553463 Å^3
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.24
• LOG S: -3.08
• Polar Surface Area: 37.61 Å^2
• Rotatable Bonds: 4