2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 512166
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1c(c2c(nc3c(c2)CCC3)OC)n(nc1c1oc(cc1)C)CCO
• Canonical SMILES: OCCn1nc(nc1c1cc2CCCc2nc1OC)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O3/c1-11-6-7-15(25-11)16-20-17(22(21-16)8-9-23)13-10-12-4-3-5-14(12)19-18(13)24-2/h6-7,10,23H,3-5,8-9H2,1-2H3
• InChIKey: LFBNZJLOJFFZIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(5-{2-methoxy-5H,6H,7H-cyclopenta[b]pyridin-3-yl}-3-(5-methylfuran-2-yl)-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-[5-(2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.381446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6744795
• LogD (pH = 7.4): 2.6755946
• Log P: 2.6756086
• Molar Refractivity: 125.5583 cm^3
• Polarizability: 35.9462 Å^3
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.11
• LOG S: -4.34
• Polar Surface Area: 86.2 Å^2
• Rotatable Bonds: 5