N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 402467
• Molecular Formular: C15H16N8O
• Molecular Mass: 324.34054
• Monoisotopic Mass: 324.14470717
• SMILES: n1(c(nnn1)CNC(=O)C1c2nc[nH]c2CCN1)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1nnnn1c1ccccc1
• InChI: InChI=1S/C15H16N8O/c24-15(14-13-11(6-7-16-14)18-9-19-13)17-8-12-20-21-22-23(12)10-4-2-1-3-5-10/h1-5,9,14,16H,6-8H2,(H,17,24)(H,18,19)
• InChIKey: QSIHMRLHHQIMNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(1-phenyl-1H-tetrazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346255
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7671543
• LogD (pH = 7.4): -0.62801933
• Log P: -0.52809995
• Molar Refractivity: 88.6096 cm^3
• Polarizability: 33.22257 Å^3
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.91
• LOG S: -2.1
• Polar Surface Area: 113.41 Å^2
• Rotatable Bonds: 4