1-(2,3-dihydro-1H-inden-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 675702
• Molecular Formular: C22H28N4O
• Molecular Mass: 364.48392
• Monoisotopic Mass: 364.22631154
• SMILES: c1(C(=O)N2CCN(C3Cc4c(C3)cccc4)CCC2)c2n(nc1)CCCC2
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H28N4O/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/h1-2,6-7,16,19H,3-5,8-15H2
• InChIKey: AIKZXMNEJGMNIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{4H,5H,6H,7H-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}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.4031723
• LogD (pH = 7.4): 1.3586805
• Log P: 2.412087
• Molar Refractivity: 119.6392 cm^3
• Polarizability: 40.691425 Å^3
• Polar Surface Area: 41.37 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: 2.43
• LOG S: -3.93
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2