3-(1H-1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase ID: 660043
• Molecular Formular: C17H16N6O
• Molecular Mass: 320.34854
• Monoisotopic Mass: 320.13855916
• SMILES: n1nc2c(n1CCC(=O)NCc1c3n(nc1)cccc3)cccc2
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C17H16N6O/c24-17(8-10-23-16-7-2-1-5-14(16)20-21-23)18-11-13-12-19-22-9-4-3-6-15(13)22/h1-7,9,12H,8,10-11H2,(H,18,24)
• InChIKey: FRAAWXGCYYIEQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.152889
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8110368
• LogD (pH = 7.4): 1.8110973
• Log P: 1.811098
• Molar Refractivity: 111.3095 cm^3
• Polarizability: 35.557785 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.54
• LOG S: -3.96
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 5