2-chloro-N-ethyl-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 553662
• Molecular Formular: C14H19ClN2O
• Molecular Mass: 266.76646
• Monoisotopic Mass: 266.11859092
• SMILES: c1(C(=O)N(C(C)C)CC)c(nc2c(c1)CCC2)Cl
• Canonical SMILES: CCN(C(=O)c1cc2CCCc2nc1Cl)C(C)C
• InChI: InChI=1S/C14H19ClN2O/c1-4-17(9(2)3)14(18)11-8-10-6-5-7-12(10)16-13(11)15/h8-9H,4-7H2,1-3H3
• InChIKey: GISGYEPCRCFPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-ethyl-N-(propan-2-yl)-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC Traditional name: 2-chloro-N-ethyl-N-isopropyl-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• Synonyms: 2-chloro-N-ethyl-N-isopropyl-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.88957
• LogD (pH = 7.4): 2.88958
• Log P: 2.88958
• Molar Refractivity: 75.0124 cm^3
• Polarizability: 28.06583 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -3.27
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1