3-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase ID: 472736
• Molecular Formular: C16H21N5O
• Molecular Mass: 299.37084
• Monoisotopic Mass: 299.17461032
• SMILES: n1c(n(nc1C1CCOCC1)c1cnccc1)[C@@H]1NCCC1
• Canonical SMILES: O1CCC(CC1)c1nc(n(n1)c1cccnc1)[C@H]1CCCN1
• InChI: InChI=1S/C16H21N5O/c1-3-13(11-17-7-1)21-16(14-4-2-8-18-14)19-15(20-21)12-5-9-22-10-6-12/h1,3,7,11-12,14,18H,2,4-6,8-10H2/t14-/m1/s1
• InChIKey: LHQACXGVVBFIHJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC Traditional name: 3-[3-(oxan-4-yl)-5-[(2R)-pyrrolidin-2-yl]-1,2,4-triazol-1-yl]pyridine
• Synonyms: 3-[5-[(2R)-pyrrolidin-2-yl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8977809
• LogD (pH = 7.4): -0.1524848
• Log P: 1.1474131
• Molar Refractivity: 84.6733 cm^3
• Polarizability: 32.879555 Å^3
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.22
• LOG S: -1.87
• Polar Surface Area: 64.86 Å^2
• Rotatable Bonds: 3