3-(1H-1,2,3-benzotriazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase ID: 607836
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1nnc2c1cccc2
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCn1nnc2c1cccc2
• InChI: InChI=1S/C16H18N6O/c23-16(18-15-11-17-14-7-3-4-9-21(14)15)8-10-22-13-6-2-1-5-12(13)19-20-22/h1-2,5-6,11H,3-4,7-10H2,(H,18,23)
• InChIKey: IJVCQAXYTVLOLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-1,2,3-benzotriazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC Traditional name: 3-(1,2,3-benzotriazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• Synonyms: 3-(1H-1,2,3-benzotriazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.789376
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8824512
• LogD (pH = 7.4): 1.5327951
• Log P: 1.5633895
• Molar Refractivity: 97.3772 cm^3
• Polarizability: 33.38017 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -2.84
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 4