N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase ID: 724502
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(cn2c(ncc2)cc1)C(=O)NCc1n2c(nn1)CCCCC2
• Canonical SMILES: O=C(c1ccc2n(c1)ccn2)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H18N6O/c23-16(12-5-6-13-17-7-9-21(13)11-12)18-10-15-20-19-14-4-2-1-3-8-22(14)15/h5-7,9,11H,1-4,8,10H2,(H,18,23)
• InChIKey: YULJBGKUPJRJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC Traditional name: N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazo[1,2-a]pyridine-6-carboxamide
• Synonyms: N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)imidazo[1,2-a]pyridine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.117752
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6160282
• LogD (pH = 7.4): -0.009334092
• Log P: 0.01546476
• Molar Refractivity: 88.4568 cm^3
• Polarizability: 31.840174 Å^3
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.61
• LOG S: -1.98
• Polar Surface Area: 77.11 Å^2
• Rotatable Bonds: 3