1-(3-phenylpropyl)-4-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1,4-diazepane

• ChemBase ID: 863083
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCN(CCC1)CCCc1ccccc1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C22H26N4O/c27-22(20-18-23-26-15-5-4-11-21(20)26)25-14-7-13-24(16-17-25)12-6-10-19-8-2-1-3-9-19/h1-5,8-9,11,15,18H,6-7,10,12-14,16-17H2
• InChIKey: UUSLJUXZRVBPCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.336628
• LogD (pH = 7.4): 2.096318
• Log P: 3.1659577
• Molar Refractivity: 119.7338 cm^3
• Polarizability: 41.856083 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.69
• LOG S: -4.14
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 5