2-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 403141
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(nc2c(c1)CCC2)OC)c1cnccc1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C19H20N6O2/c1-27-19-14(10-12-4-2-6-15(12)22-19)18(26)21-9-7-16-23-17(25-24-16)13-5-3-8-20-11-13/h3,5,8,10-11H,2,4,6-7,9H2,1H3,(H,21,26)(H,23,24,25)
• InChIKey: OVWYZVXFCHCJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-methoxy-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-methoxy-N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.9310026
• Molar Refractivity: 111.865 cm^3
• Polarizability: 38.027878 Å^3
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.985347
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.9222645
• LogD (pH = 7.4): 1.8337606

供应商提供(Chembridge)

• Log P: 2.03
• LOG S: -3.59
• Polar Surface Area: 105.68 Å^2
• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 2