1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one

• ChemBase ID: 632672
• Molecular Formular: C17H19N7O2
• Molecular Mass: 353.37846
• Monoisotopic Mass: 353.16002288
• SMILES: n1(nnnc1C)CC(=O)N1Cc2nc([nH]c2CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C17H19N7O2/c1-11-20-21-22-24(11)10-16(25)23-7-6-14-15(9-23)19-17(18-14)12-4-3-5-13(8-12)26-2/h3-5,8H,6-7,9-10H2,1-2H3,(H,18,19)
• InChIKey: HAFJYZWRODVVGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[2-(3-methoxyphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-(5-methyl-1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 2-(3-methoxyphenyl)-5-[(5-methyl-1H-tetrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 0.56
• LOG S: -2.25
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -0.33641747
• LogD (pH = 7.4): -0.123672225
• Log P: -0.1200686
• Molar Refractivity: 117.583 cm^3
• Polarizability: 36.064266 Å^3
• Polar Surface Area: 101.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 11.679163
• H Acceptors: 6
• H Donor: 1