1-[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

• ChemBase ID: 865998
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(nc(n(n1)CC(O)CC)CCc1nc2n(c1)cccc2)c1oc(cc1)C
• Canonical SMILES: CCC(Cn1nc(nc1CCc1nc2n(c1)cccc2)c1ccc(o1)C)O
• InChI: InChI=1S/C20H23N5O2/c1-3-16(26)13-25-19(22-20(23-25)17-9-7-14(2)27-17)10-8-15-12-24-11-5-4-6-18(24)21-15/h4-7,9,11-12,16,26H,3,8,10,13H2,1-2H3
• InChIKey: OICZOKQYAIHADI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol
• IUPAC Traditional name: 1-[5-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl]butan-2-ol
• Synonyms: 1-[5-(2-imidazo[1,2-a]pyridin-2-ylethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.726183
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8986819
• LogD (pH = 7.4): 2.744222
• Log P: 2.7846756
• Molar Refractivity: 125.5405 cm^3
• Polarizability: 39.16191 Å^3
• Polar Surface Area: 81.38 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.66
• LOG S: -4.14
• Polar Surface Area: 81.38 Å^2
• Rotatable Bonds: 7