1-(4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole

• ChemBase ID: 416091
• Molecular Formular: C17H15N9O
• Molecular Mass: 361.3607
• Monoisotopic Mass: 361.13995615
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2nc([nH]c2CC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H15N9O/c27-17(12-8-18-22-16(12)26-10-19-23-24-26)25-7-6-13-14(9-25)21-15(20-13)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,18,22)(H,20,21)
• InChIKey: OUQTWQGYJARPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-(4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1H-pyrazol-3-yl)-1,2,3,4-tetrazole
• Synonyms: 2-phenyl-5-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.714487
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4151001
• LogD (pH = 7.4): 0.6467137
• Log P: 0.6507375
• Molar Refractivity: 111.3099 cm^3
• Polarizability: 36.151184 Å^3
• Polar Surface Area: 121.27 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: -0.62
• LOG S: -2.62
• Polar Surface Area: 121.27 Å^2
• Rotatable Bonds: 3