2-(3-cyclopentyl-5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-1-yl)ethan-1-ol

• ChemBase ID: 690915
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: c1(c2nc(nn2CCO)C2CCCC2)nc2n(c1)c(ccc2)C
• Canonical SMILES: OCCn1nc(nc1c1cn2c(n1)cccc2C)C1CCCC1
• InChI: InChI=1S/C17H21N5O/c1-12-5-4-8-15-18-14(11-21(12)15)17-19-16(13-6-2-3-7-13)20-22(17)9-10-23/h4-5,8,11,13,23H,2-3,6-7,9-10H2,1H3
• InChIKey: NVYOOLVKESQYGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyclopentyl-5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1H-1,2,4-triazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 2-(3-cyclopentyl-5-{5-methylimidazo[1,2-a]pyridin-2-yl}-1,2,4-triazol-1-yl)ethanol
• Synonyms: 2-[3-cyclopentyl-5-(5-methylimidazo[1,2-a]pyridin-2-yl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382201
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5333521
• LogD (pH = 7.4): 2.6110656
• Log P: 2.6121566
• Molar Refractivity: 111.4111 cm^3
• Polarizability: 33.878742 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -3.78
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 4