1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

• ChemBase ID: 549096
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1CC(CN(Cc2nn[nH]c2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1cnc2n1cccc2)Cc1c[nH]nn1
• InChI: InChI=1S/C16H19N7O2/c24-13-10-21(9-12-7-18-20-19-12)5-6-22(11-13)16(25)14-8-17-15-3-1-2-4-23(14)15/h1-4,7-8,13,24H,5-6,9-11H2,(H,18,19,20)
• InChIKey: SZOQYSRCFXKSTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-{imidazo[1,2-a]pyridine-3-carbonyl}-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol
• Synonyms: 1-(imidazo[1,2-a]pyridin-3-ylcarbonyl)-4-(1H-1,2,3-triazol-4-ylmethyl)-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.818683
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4724817
• LogD (pH = 7.4): -1.0999382
• Log P: -1.0764192
• Molar Refractivity: 92.8331 cm^3
• Polarizability: 34.177837 Å^3
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.88
• LOG S: -2.25
• Polar Surface Area: 102.65 Å^2
• Rotatable Bonds: 3