2-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase ID: 594545
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CCC(CC1)CCn1nccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H25N5O/c20-18(25)16-13-15-3-1-4-17(15)22-19(16)23-10-5-14(6-11-23)7-12-24-9-2-8-21-24/h2,8-9,13-14H,1,3-7,10-12H2,(H2,20,25)
• InChIKey: SLUAGSYDFRNRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.062192
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6409667
• LogD (pH = 7.4): 2.2379947
• Log P: 2.2552748
• Molar Refractivity: 110.0994 cm^3
• Polarizability: 36.535076 Å^3
• Polar Surface Area: 77.04 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -3.43
• Polar Surface Area: 77.04 Å^2