1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-amine

• ChemBase ID: 671687
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C14H18N4O/c15-11-4-3-7-17(9-6-11)14(19)12-10-16-18-8-2-1-5-13(12)18/h1-2,5,8,10-11H,3-4,6-7,9,15H2
• InChIKey: FEHWUHBKYKWUHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-amine
• IUPAC Traditional name: 1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-amine
• Synonyms: 1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-azepanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.4893434
• LogD (pH = 7.4): -1.9460125
• Log P: 0.5297159
• Molar Refractivity: 84.8761 cm^3
• Polarizability: 28.634874 Å^3
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.06
• LOG S: -2.34
• Polar Surface Area: 63.63 Å^2
• Rotatable Bonds: 1