1-(2,3-dihydro-1H-inden-2-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 714201
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(C2Cc3c(C2)cccc3)CCC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H24N4O/c27-22(20-16-23-26-11-4-3-8-21(20)26)25-10-5-9-24(12-13-25)19-14-17-6-1-2-7-18(17)15-19/h1-4,6-8,11,16,19H,5,9-10,12-15H2
• InChIKey: FJQRMCHMWBSALA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• Synonyms: 3-{[4-(2,3-dihydro-1H-inden-2-yl)-1,4-diazepan-1-yl]carbonyl}pyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.06876449
• LogD (pH = 7.4): 1.6793662
• Log P: 2.8210447
• Molar Refractivity: 118.1126 cm^3
• Polarizability: 41.03953 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.45
• LOG S: -3.92
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2