1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole

• ChemBase ID: 681984
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c12C(c3cc(Cn4ncnc4)c(cc3)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H18N6O/c1-23-14-3-2-11(6-12(14)7-22-10-17-8-21-22)15-16-13(4-5-18-15)19-9-20-16/h2-3,6,8-10,15,18H,4-5,7H2,1H3,(H,19,20)
• InChIKey: GRBQPGOUTHNJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]-1H-1,2,4-triazole
• IUPAC Traditional name: 1-[(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-2-methoxyphenyl)methyl]-1,2,4-triazole
• Synonyms: 4-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94398
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2267915
• LogD (pH = 7.4): 0.16356805
• Log P: 0.47035635
• Molar Refractivity: 98.5473 cm^3
• Polarizability: 32.77731 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.04
• LOG S: -1.8
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 4