5-chloro-2-methoxy-4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridine

• ChemBase ID: 359885
• Molecular Formular: C10H8ClN7O
• Molecular Mass: 277.66982
• Monoisotopic Mass: 277.04788559
• SMILES: c1(n2ncc(c2)c2c(cnc(c2)OC)Cl)nnn[nH]1
• Canonical SMILES: COc1ncc(c(c1)c1cnn(c1)c1nnn[nH]1)Cl
• InChI: InChI=1S/C10H8ClN7O/c1-19-9-2-7(8(11)4-12-9)6-3-13-18(5-6)10-14-16-17-15-10/h2-5H,1H3,(H,14,15,16,17)
• InChIKey: OOVOWIAKXZRXMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-methoxy-4-[1-(1H-1,2,3,4-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridine
• IUPAC Traditional name: 5-chloro-2-methoxy-4-[1-(1H-1,2,3,4-tetrazol-5-yl)pyrazol-4-yl]pyridine
• Synonyms: 5-chloro-2-methoxy-4-[1-(1H-tetrazol-5-yl)-1H-pyrazol-4-yl]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.6981654
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2624301
• LogD (pH = 7.4): 0.107256725
• Log P: 1.469488
• Molar Refractivity: 70.7144 cm^3
• Polarizability: 26.34298 Å^3
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.7
• LOG S: -2.68
• Polar Surface Area: 94.4 Å^2
• Rotatable Bonds: 3